(2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide

C33H54N10O4S — CID 170721572

About (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide

(2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide (PubChem CID 170721572) has the molecular formula C33H54N10O4S and a molecular weight of 686.93 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide
• PubChem CID: 170721572
• Molecular Formula: C33H54N10O4S
• Molecular Weight: 686.93 g/mol
• Exact Mass: 686.41
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide
• SMILES: CC(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC[C@@](C=O)(Cc1cn(C)c(=S)n1C)NC(=O)C(N)CCCN=C(N)N
• InChI: InChI=1S/C33H54N10O4S/c1-22(2)28(45)27(17-23-11-6-5-7-12-23)40-30(47)26(14-8-9-15-34)39-20-33(21-44,18-24-19-42(3)32(48)43(24)4)41-29(46)25(35)13-10-16-38-31(36)37/h5-7,11-12,19,21-22,25-27,39H,8-10,13-18,20,34-35H2,1-4H3,(H,40,47)(H,41,46)(H4,36,37,38)/t25?,26-,27-,33+/m0/s1
• InChIKey: NWACIQBGCVCFDO-MLISNOHASA-N
• XLogP: 0.11
• TPSA: 230.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.93
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide (CID 170721572) is (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide is CC(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC[C@@](C=O)(Cc1cn(C)c(=S)n1C)NC(=O)C(N)CCCN=C(N)N.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide?

The InChIKey is NWACIQBGCVCFDO-MLISNOHASA-N. The full InChI is InChI=1S/C33H54N10O4S/c1-22(2)28(45)27(17-23-11-6-5-7-12-23)40-30(47)26(14-8-9-15-34)39-20-33(21-44,18-24-19-42(3)32(48)43(24)4)41-29(46)25(35)13-10-16-38-31(36)37/h5-7,11-12,19,21-22,25-27,39H,8-10,13-18,20,34-35H2,1-4H3,(H,40,47)(H,41,46)(H4,36,37,38)/t25?,26-,27-,33+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide?

(2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide has a molecular weight of 686.93 g/mol, XLogP of 0.11, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)methyl]-3-oxopropyl]amino]-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide is sourced from PubChem (CID 170721572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).