(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide

C28H41N7O3 — CID 71717664

About (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide

(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide (PubChem CID 71717664) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide
• PubChem CID: 71717664
• Molecular Formula: C28H41N7O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.33
• IUPAC Name: (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide
• SMILES: C[C@H](NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
• InChI: InChI=1S/C28H41N7O3/c1-20(34-19-25(36)23-14-12-22(13-15-23)21-9-3-2-4-10-21)26(37)35-24(11-5-6-16-29)27(38)32-17-7-8-18-33-28(30)31/h2-4,9-10,12-15,20,24,34H,5-8,11,16-19,29H2,1H3,(H,32,38)(H,35,37)(H4,30,31,33)/t20-,24-/m0/s1
• InChIKey: JANGEUOQWPBHTC-RDPSFJRHSA-N
• XLogP: 1.30
• TPSA: 177.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide (CID 71717664) is (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide is C[C@H](NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N.

What is the InChIKey of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide?

The InChIKey is JANGEUOQWPBHTC-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-20(34-19-25(36)23-14-12-22(13-15-23)21-9-3-2-4-10-21)26(37)35-24(11-5-6-16-29)27(38)32-17-7-8-18-33-28(30)31/h2-4,9-10,12-15,20,24,34H,5-8,11,16-19,29H2,1H3,(H,32,38)(H,35,37)(H4,30,31,33)/t20-,24-/m0/s1.

What are the key properties of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide?

(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide has a molecular weight of 523.68 g/mol, XLogP of 1.30, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide is sourced from PubChem (CID 71717664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).