(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide

C31H47N7O3 — CID 71477955

About (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide

(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide (PubChem CID 71477955) has the molecular formula C31H47N7O3 and a molecular weight of 565.76 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide
• PubChem CID: 71477955
• Molecular Formula: C31H47N7O3
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.37
• IUPAC Name: (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide
• SMILES: CCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
• InChI: InChI=1S/C31H47N7O3/c1-2-3-13-27(37-28(39)22-23-15-17-25(18-16-23)24-11-5-4-6-12-24)30(41)38-26(14-7-8-19-32)29(40)35-20-9-10-21-36-31(33)34/h4-6,11-12,15-18,26-27H,2-3,7-10,13-14,19-22,32H2,1H3,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t26-,27-/m0/s1
• InChIKey: LIVXASGRSUCEEY-SVBPBHIXSA-N
• XLogP: 2.35
• TPSA: 177.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide (CID 71477955) is (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide.

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

The canonical SMILES for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide is CCCC[C@H](NC(=O)Cc1ccc(-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-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide?

The InChIKey is LIVXASGRSUCEEY-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H47N7O3/c1-2-3-13-27(37-28(39)22-23-15-17-25(18-16-23)24-11-5-4-6-12-24)30(41)38-26(14-7-8-19-32)29(40)35-20-9-10-21-36-31(33)34/h4-6,11-12,15-18,26-27H,2-3,7-10,13-14,19-22,32H2,1H3,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t26-,27-/m0/s1.

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

(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide has a molecular weight of 565.76 g/mol, XLogP of 2.35, 19 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide is sourced from PubChem (CID 71477955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).