(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

C35H48N8O6S2 — CID 73057713

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1csc(-c2ccsc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H48N8O6S2/c1-5-21(4)28(32(47)41-26(34(48)49)17-22-10-7-6-8-11-22)43-30(45)25(16-20(2)3)40-29(44)24(12-9-14-38-35(36)37)39-31(46)27-19-51-33(42-27)23-13-15-50-18-23/h6-8,10-11,13,15,18-21,24-26,28H,5,9,12,14,16-17H2,1-4H3,(H,39,46)(H,40,44)(H,41,47)(H,43,45)(H,48,49)(H4,36,37,38)/t21-,24-,25-,26-,28-/m0/s1
InChIKeyIOLWNRCVWLVPTK-PKQHSRECSA-N
MW740.95 g/mol
LogP2.90
Rot. Bonds20

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 73057713) has the molecular formula C35H48N8O6S2 and a molecular weight of 740.95 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID73057713
Molecular FormulaC35H48N8O6S2
Molecular Weight740.95 g/mol
Exact Mass740.31
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1csc(-c2ccsc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H48N8O6S2/c1-5-21(4)28(32(47)41-26(34(48)49)17-22-10-7-6-8-11-22)43-30(45)25(16-20(2)3)40-29(44)24(12-9-14-38-35(36)37)39-31(46)27-19-51-33(42-27)23-13-15-50-18-23/h6-8,10-11,13,15,18-21,24-26,28H,5,9,12,14,16-17H2,1-4H3,(H,39,46)(H,40,44)(H,41,47)(H,43,45)(H,48,49)(H4,36,37,38)/t21-,24-,25-,26-,28-/m0/s1
InChIKeyIOLWNRCVWLVPTK-PKQHSRECSA-N
XLogP2.90
TPSA230.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.95
LogP ≤ 52.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 73057713) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1csc(-c2ccsc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is IOLWNRCVWLVPTK-PKQHSRECSA-N. The full InChI is InChI=1S/C35H48N8O6S2/c1-5-21(4)28(32(47)41-26(34(48)49)17-22-10-7-6-8-11-22)43-30(45)25(16-20(2)3)40-29(44)24(12-9-14-38-35(36)37)39-31(46)27-19-51-33(42-27)23-13-15-50-18-23/h6-8,10-11,13,15,18-21,24-26,28H,5,9,12,14,16-17H2,1-4H3,(H,39,46)(H,40,44)(H,41,47)(H,43,45)(H,48,49)(H4,36,37,38)/t21-,24-,25-,26-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 740.95 g/mol, XLogP of 2.90, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 73057713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).