(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid

C27H50N8O7S — CID 175961789

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 175961789) has the molecular formula C27H50N8O7S and a molecular weight of 630.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 175961789
• Molecular Formula: C27H50N8O7S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.35
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1)C(C)(C)S)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
• InChI: InChI=1S/C27H50N8O7S/c1-14(36)17(33-23(40)18(27(5,6)43)34-20(37)15-10-7-8-12-30-15)22(39)32-16(11-9-13-31-25(28)29)21(38)35-19(24(41)42)26(2,3)4/h14-19,30,36,43H,7-13H2,1-6H3,(H,32,39)(H,33,40)(H,34,37)(H,35,38)(H,41,42)(H4,28,29,31)/t14-,15+,16+,17+,18-,19-/m1/s1
• InChIKey: HKVDULQVZSUQPN-GFAIHXBESA-N
• XLogP: -1.66
• TPSA: 250.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid (CID 175961789) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1)C(C)(C)S)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is HKVDULQVZSUQPN-GFAIHXBESA-N. The full InChI is InChI=1S/C27H50N8O7S/c1-14(36)17(33-23(40)18(27(5,6)43)34-20(37)15-10-7-8-12-30-15)22(39)32-16(11-9-13-31-25(28)29)21(38)35-19(24(41)42)26(2,3)4/h14-19,30,36,43H,7-13H2,1-6H3,(H,32,39)(H,33,40)(H,34,37)(H,35,38)(H,41,42)(H4,28,29,31)/t14-,15+,16+,17+,18-,19-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 630.81 g/mol, XLogP of -1.66, 15 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]-3-sulfanylbutanoyl]amino]butanoyl]amino]pentanoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175961789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).