N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

C31H46N8O4 — CID 144640595

About N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide (PubChem CID 144640595) has the molecular formula C31H46N8O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
• PubChem CID: 144640595
• Molecular Formula: C31H46N8O4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.36
• IUPAC Name: N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
• SMILES: CNC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C=O)CCCCN
• InChI: InChI=1S/C31H46N8O4/c1-35-26(19-22-11-4-2-5-12-22)29(42)39-27(20-23-13-6-3-7-14-23)30(43)38-25(16-10-18-36-31(33)34)28(41)37-24(21-40)15-8-9-17-32/h2-7,11-14,21,24-27,35H,8-10,15-20,32H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H4,33,34,36)
• InChIKey: RGFRUGRWISJJKG-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 206.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?

The IUPAC name of N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide (CID 144640595) is N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide.

What is the SMILES notation for N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?

The canonical SMILES for N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide is CNC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C=O)CCCCN.

What is the InChIKey of N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?

The InChIKey is RGFRUGRWISJJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N8O4/c1-35-26(19-22-11-4-2-5-12-22)29(42)39-27(20-23-13-6-3-7-14-23)30(43)38-25(16-10-18-36-31(33)34)28(41)37-24(21-40)15-8-9-17-32/h2-7,11-14,21,24-27,35H,8-10,15-20,32H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H4,33,34,36).

What are the key properties of N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?

N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide has a molecular weight of 594.76 g/mol, XLogP of -0.10, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 144640595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).