2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide

C24H38N8O6 — CID 91895898

About 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide

2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide (PubChem CID 91895898) has the molecular formula C24H38N8O6 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide.

Molecular Properties

• Compound Name: 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
• PubChem CID: 91895898
• Molecular Formula: C24H38N8O6
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.29
• IUPAC Name: 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
• SMILES: CC(NC(=O)C(N)CC1CCC(O)CC1)C(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H38N8O6/c1-14(29-22(35)19(25)13-15-4-10-18(33)11-5-15)21(34)31-20(3-2-12-28-24(26)27)23(36)30-16-6-8-17(9-7-16)32(37)38/h6-9,14-15,18-20,33H,2-5,10-13,25H2,1H3,(H,29,35)(H,30,36)(H,31,34)(H4,26,27,28)
• InChIKey: AAHHUPISDJCLQV-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 241.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?

The IUPAC name of 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide (CID 91895898) is 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide.

What is the SMILES notation for 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?

The canonical SMILES for 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide is CC(NC(=O)C(N)CC1CCC(O)CC1)C(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?

The InChIKey is AAHHUPISDJCLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N8O6/c1-14(29-22(35)19(25)13-15-4-10-18(33)11-5-15)21(34)31-20(3-2-12-28-24(26)27)23(36)30-16-6-8-17(9-7-16)32(37)38/h6-9,14-15,18-20,33H,2-5,10-13,25H2,1H3,(H,29,35)(H,30,36)(H,31,34)(H4,26,27,28).

What are the key properties of 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?

2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide has a molecular weight of 534.62 g/mol, XLogP of -0.16, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-amino-3-(4-hydroxycyclohexyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide is sourced from PubChem (CID 91895898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).