6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane

C33H56N10O4S — CID 170721462

About 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane

6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane (PubChem CID 170721462) has the molecular formula C33H56N10O4S and a molecular weight of 688.94 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane
• PubChem CID: 170721462
• Molecular Formula: C33H56N10O4S
• Molecular Weight: 688.94 g/mol
• Exact Mass: 688.42
• IUPAC Name: 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane
• SMILES: CC.CCC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(Cc1cn(C)c(=S)n1C)NC(=O)C(N)CCCN=C(N)N
• InChI: InChI=1S/C31H50N10O4S.C2H6/c1-4-26(42)24(17-20-11-6-5-7-12-20)38-28(44)23(14-8-9-15-32)37-29(45)25(18-21-19-40(2)31(46)41(21)3)39-27(43)22(33)13-10-16-36-30(34)35;1-2/h5-7,11-12,19,22-25H,4,8-10,13-18,32-33H2,1-3H3,(H,37,45)(H,38,44)(H,39,43)(H4,34,35,36);1-2H3
• InChIKey: MBUGRWACXWQNIS-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 230.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.94
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane (CID 170721462) is 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane.

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

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

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

The InChIKey is MBUGRWACXWQNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N10O4S.C2H6/c1-4-26(42)24(17-20-11-6-5-7-12-20)38-28(44)23(14-8-9-15-32)37-29(45)25(18-21-19-40(2)31(46)41(21)3)39-27(43)22(33)13-10-16-36-30(34)35;1-2/h5-7,11-12,19,22-25H,4,8-10,13-18,32-33H2,1-3H3,(H,37,45)(H,38,44)(H,39,43)(H4,34,35,36);1-2H3.

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

6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane has a molecular weight of 688.94 g/mol, XLogP of 0.85, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)propanoyl]amino]-N-(3-oxo-1-phenylpentan-2-yl)hexanamide;ethane is sourced from PubChem (CID 170721462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).