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CAT: 0926-JNB96123-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-JNB96123-04Size:50 mg
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CAS Number
959961-23-0
Smiles
CCC (C) C (C (=O) NC (CCCNC (=N) N) C (=O) NC (CCC (=O) N) C (=O) NC (CCC (=O) N) C (=O) N1CCCC1C (=O) NC (CCCNC (=N) N) C (=O) NC (CC (=O) O) C (=O) N2CCCC2C (=O) N3CCCC3C (=O) NC (C (C) O) C (=O) NC (CCC (=O) O) C (=O) NC (C (C) O) C (=O) NC (CC (C) C) C (=O) NC (CCC (=O) O) C (=O) NC (CC (C) C) C (=O) NC (CCC (=O) O) C (=O) NC (C (C) C) C (=O) NC (CO) C (=O) N4CCCC4C (=O) NC (CC (=O) O) C (=O) N5CCCC5C (=O) NC (C) C (=O) NC (CO) C (=O) O) NC (=O) C (CCC (=O) N) N
Molecular Formula
C115H187N33O42
Molecular Weight
2,703.9 g/mol
Controlled
No

Chemical Information

H-Gln-Ile-Arg-Gln-Gln-Pro-Arg-Asp-Pro-Pro-Thr-Glu-Thr-Leu-Glu-Leu-Glu-Val-Ser-Pro-Asp-Pro-Ala-Ser-OH
CAS Number959961-23-0
PubChem CID138991787
IUPAC Name(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC115H187N33O42
Molecular Weight2703.9
XLogP-14.1
Topological Polar Surface Area1210
Hydrogen Bond Donor Count38
Hydrogen Bond Acceptor Count45
Rotatable Bond Count85
Heavy Atom Count190
Formal Charge0
Complexity6410
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(=O)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)N)N
InChI
InChI=1S/C115H187N33O42/c1-12-55(8)87(141-91(167)59(116)27-33-78(117)153)105(181)131-61(21-14-40-125-115(122)123)92(168)127-62(28-34-79(118)154)94(170)133-66(29-35-80(119)155)108(184)144-41-16-23-74(144)101(177)130-60(20-13-39-124-114(120)121)93(169)136-69(48-84(162)163)110(186)148-45-19-26-77(148)112(188)147-44-18-25-76(147)103(179)143-89(58(11)152)106(182)132-65(32-38-83(160)161)97(173)142-88(57(10)151)107(183)135-68(47-53(4)5)99(175)128-63(30-36-81(156)157)95(171)134-67(46-52(2)3)98(174)129-64(31-37-82(158)159)96(172)140-86(54(6)7)104(180)138-71(50-149)111(187)146-43-17-24-75(146)102(178)137-70(49-85(164)165)109(185)145-42-15-22-73(145)100(176)126-56(9)90(166)139-72(51-150)113(189)190/h52-77,86-89,149-152H,12-51,116H2,1-11H3,(H2,117,153)(H2,118,154)(H2,119,155)(H,126,176)(H,127,168)(H,128,175)(H,129,174)(H,130,177)(H,131,181)(H,132,182)(H,133,170)(H,134,171)(H,135,183)(H,136,169)(H,137,178)(H,138,180)(H,139,166)(H,140,172)(H,141,167)(H,142,173)(H,143,179)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,189,190)(H4,120,121,124)(H4,122,123,125)/t55-,56-,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-/m0/s1
InChIKey
MBICTOITIIILAZ-UNWACOBVSA-N
Chemical Structure
2D Structure
2D structure of H-Gln-Ile-Arg-Gln-Gln-Pro-Arg-Asp-Pro-Pro-Thr-Glu-Thr-Leu-Glu-Leu-Glu-Val-Ser-Pro-Asp-Pro-Ala-Ser-OH
CAS: 959961-23-0
CID: 138991787
Formula: C115H187N33O42
MW: 2703.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2703.9
XLogP3-14.1
Hydrogen Bond Donor Count38
Hydrogen Bond Acceptor Count45
Rotatable Bond Count85
Exact Mass2703.3544919
Monoisotopic Mass2702.3511371
Topological Polar Surface Area1210 Ų
Heavy Atom Count190
Formal Charge0
Complexity6410
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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