6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide

C32H52N10O4S — CID 170721494

About 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide

6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide (PubChem CID 170721494) has the molecular formula C32H52N10O4S and a molecular weight of 672.90 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide
• PubChem CID: 170721494
• Molecular Formula: C32H52N10O4S
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.39
• IUPAC Name: 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide
• SMILES: CC(C)C(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NCC(C=O)(Cc1c[nH]c(=S)n1C)NC(=O)C(N)CCCN=C(N)N
• InChI: InChI=1S/C32H52N10O4S/c1-21(2)27(44)26(16-22-10-5-4-6-11-22)40-29(46)25(13-7-8-14-33)39-19-32(20-43,17-23-18-38-31(47)42(23)3)41-28(45)24(34)12-9-15-37-30(35)36/h4-6,10-11,18,20-21,24-26,39H,7-9,12-17,19,33-34H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)(H4,35,36,37)
• InChIKey: OFQLCHBILYDMHG-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 241.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide?

The IUPAC name of 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide (CID 170721494) is 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide.

What is the SMILES notation for 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide?

The canonical SMILES for 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide is CC(C)C(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NCC(C=O)(Cc1c[nH]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]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide?

The InChIKey is OFQLCHBILYDMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N10O4S/c1-21(2)27(44)26(16-22-10-5-4-6-11-22)40-29(46)25(13-7-8-14-33)39-19-32(20-43,17-23-18-38-31(47)42(23)3)41-28(45)24(34)12-9-15-37-30(35)36/h4-6,10-11,18,20-21,24-26,39H,7-9,12-17,19,33-34H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)(H4,35,36,37).

What are the key properties of 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide?

6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide has a molecular weight of 672.90 g/mol, XLogP of 0.10, 22 rotatable bonds, 8 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]-2-formyl-3-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)propyl]amino]-N-(4-methyl-3-oxo-1-phenylpentan-2-yl)hexanamide is sourced from PubChem (CID 170721494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).