6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C29H49N9O4 — CID 154941245

About 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 154941245) has the molecular formula C29H49N9O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 154941245
• Molecular Formula: C29H49N9O4
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.39
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC1CCCC1)C(N)=O
• InChI: InChI=1S/C29H49N9O4/c30-15-7-6-13-22(25(32)39)36-28(42)24(18-20-9-2-1-3-10-20)38-27(41)23(14-8-16-35-29(33)34)37-26(40)21(31)17-19-11-4-5-12-19/h1-3,9-10,19,21-24H,4-8,11-18,30-31H2,(H2,32,39)(H,36,42)(H,37,40)(H,38,41)(H4,33,34,35)
• InChIKey: WSKCAPUSSXFRHO-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 246.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 154941245) is 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC1CCCC1)C(N)=O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is WSKCAPUSSXFRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N9O4/c30-15-7-6-13-22(25(32)39)36-28(42)24(18-20-9-2-1-3-10-20)38-27(41)23(14-8-16-35-29(33)34)37-26(40)21(31)17-19-11-4-5-12-19/h1-3,9-10,19,21-24H,4-8,11-18,30-31H2,(H2,32,39)(H,36,42)(H,37,40)(H,38,41)(H4,33,34,35).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 587.77 g/mol, XLogP of -0.74, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 154941245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).