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Peptide5

CAT: 0926-RLB97743-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-RLB97743-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
916977-43-0
Smiles
CC (C) CC (C (=O) NC (CO) C (=O) NC (CCCN=C (N) N) C (=O) N1CCCC1C (=O) NC (C (C) O) C (=O) NC (CCC (=O) O) C (=O) NC (CCCCN) C (=O) NC (C (C) O) C (=O) O) NC (=O) C (CC2=CC=CC=C2) NC (=O) C (CS) NC (=O) C (CC (=O) O) NC (=O) C (C (C) C) N
Molecular Formula
C60H98N16O20S
Molecular Weight
1,395.6 g/mol
Controlled
No

Chemical Information

Peptide5
CAS Number916977-43-0
PubChem CID90693053
IUPAC Name(4S)-5-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC60H98N16O20S
Molecular Weight1395.6
XLogP-9.1
Topological Polar Surface Area601
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count24
Rotatable Bond Count44
Heavy Atom Count97
Formal Charge0
Complexity2720
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N)O
InChI
InChI=1S/C60H98N16O20S/c1-29(2)24-37(69-51(87)38(25-33-14-8-7-9-15-33)70-54(90)41(28-97)73-52(88)39(26-44(82)83)71-56(92)45(62)30(3)4)50(86)72-40(27-77)53(89)68-36(17-12-22-65-60(63)64)58(94)76-23-13-18-42(76)55(91)74-46(31(5)78)57(93)67-35(19-20-43(80)81)48(84)66-34(16-10-11-21-61)49(85)75-47(32(6)79)59(95)96/h7-9,14-15,29-32,34-42,45-47,77-79,97H,10-13,16-28,61-62H2,1-6H3,(H,66,84)(H,67,93)(H,68,89)(H,69,87)(H,70,90)(H,71,92)(H,72,86)(H,73,88)(H,74,91)(H,75,85)(H,80,81)(H,82,83)(H,95,96)(H4,63,64,65)/t31-,32-,34+,35+,36+,37+,38+,39+,40+,41+,42+,45+,46+,47+/m1/s1
InChIKey
RJEAEIUDNCLZNN-VUZGFOMDSA-N
Chemical Structure
2D Structure
2D structure of Peptide5
CAS: 916977-43-0
CID: 90693053
Formula: C60H98N16O20S
MW: 1395.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1395.6
XLogP3-9.1
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count24
Rotatable Bond Count44
Exact Mass1394.68640075
Monoisotopic Mass1394.68640075
Topological Polar Surface Area601 Ų
Heavy Atom Count97
Formal Charge0
Complexity2720
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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