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CAT: 0926-GKB64056-01Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
881640-56-8
Smiles
CC (C) CC (C (=O) NCC (=O) NC (CO) C (=O) NC (CC (C) C) C (=O) NC (C) C (=O) NC (CCC (=O) O) C (=O) NC (CCC (=O) O) C (=O) NC (CC (C) C) C (=O) NC (CC (=O) N) C (=O) NCC (=O) NC (CC1=CC=C (C=C1) O) C (=O) NC (CC (=O) N) C (=O) NC (CCCNC (=N) N) C (=O) NC (CCCCN) C (=O) NC (CCCCN) C (=O) NCC (=O) NCC (=O) NC (CC2=CC=CC=C2) C (=O) NC (CO) C (=O) NC (CC3=CC=CC=C3) C (=O) NC (CCCNC (=N) N) C (=O) NC (CC4=CC=CC=C4) C (=O) N) NC (=O) C (C) NC (=O) C (C (C) O) NC (=O) CNC (=O) C (C (C) C) N
Molecular Formula
C127H197N37O36
Molecular Weight
2,818.1 g/mol
Controlled
No

Chemical Information

H-Val-Gly-Thr-Ala-Leu-Gly-Ser-Leu-Ala-Glu-Glu-Leu-Asn-Gly-Tyr-Asn-Arg-Lys-Lys-Gly-Gly-Phe-Ser-Phe-Arg-Phe-NH2
CAS Number881640-56-8
PubChem CID90488938
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC127H197N37O36
Molecular Weight2818.1
XLogP-12.2
Topological Polar Surface Area1210
Hydrogen Bond Donor Count43
Hydrogen Bond Acceptor Count41
Rotatable Bond Count97
Heavy Atom Count200
Formal Charge0
Complexity6310
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)N)O
InChI
InChI=1S/C127H197N37O36/c1-65(2)49-84(157-107(182)70(10)146-125(200)104(71(11)167)164-100(175)62-144-124(199)103(132)68(7)8)109(184)142-61-99(174)149-92(63-165)122(197)159-85(50-66(3)4)116(191)145-69(9)106(181)150-81(41-43-101(176)177)114(189)155-82(42-44-102(178)179)115(190)158-86(51-67(5)6)117(192)161-90(56-94(130)169)110(185)143-60-98(173)148-88(55-75-37-39-76(168)40-38-75)118(193)162-91(57-95(131)170)121(196)154-79(35-25-47-138-126(134)135)112(187)152-78(34-22-24-46-129)111(186)151-77(33-21-23-45-128)108(183)141-58-96(171)140-59-97(172)147-87(53-73-29-17-13-18-30-73)119(194)163-93(64-166)123(198)160-89(54-74-31-19-14-20-32-74)120(195)153-80(36-26-48-139-127(136)137)113(188)156-83(105(133)180)52-72-27-15-12-16-28-72/h12-20,27-32,37-40,65-71,77-93,103-104,165-168H,21-26,33-36,41-64,128-129,132H2,1-11H3,(H2,130,169)(H2,131,170)(H2,133,180)(H,140,171)(H,141,183)(H,142,184)(H,143,185)(H,144,199)(H,145,191)(H,146,200)(H,147,172)(H,148,173)(H,149,174)(H,150,181)(H,151,186)(H,152,187)(H,153,195)(H,154,196)(H,155,189)(H,156,188)(H,157,182)(H,158,190)(H,159,197)(H,160,198)(H,161,192)(H,162,193)(H,163,194)(H,164,175)(H,176,177)(H,178,179)(H4,134,135,138)(H4,136,137,139)/t69-,70-,71+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,103-,104-/m0/s1
InChIKey
QPWYMHBRJDWMIS-AULSSRMGSA-N
Chemical Structure
2D Structure
2D structure of H-Val-Gly-Thr-Ala-Leu-Gly-Ser-Leu-Ala-Glu-Glu-Leu-Asn-Gly-Tyr-Asn-Arg-Lys-Lys-Gly-Gly-Phe-Ser-Phe-Arg-Phe-NH2
CAS: 881640-56-8
CID: 90488938
Formula: C127H197N37O36
MW: 2818.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight2818.1
XLogP3-12.2
Hydrogen Bond Donor Count43
Hydrogen Bond Acceptor Count41
Rotatable Bond Count97
Exact Mass2817.4755506
Monoisotopic Mass2816.4721957
Topological Polar Surface Area1210 Ų
Heavy Atom Count200
Formal Charge0
Complexity6310
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes