(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide

C30H44N8O4 — CID 71720082

About (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide

(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide (PubChem CID 71720082) has the molecular formula C30H44N8O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide
• PubChem CID: 71720082
• Molecular Formula: C30H44N8O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.35
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N
• InChI: InChI=1S/C30H44N8O4/c31-17-5-4-10-25(28(41)35-18-6-7-19-36-30(33)34)38-29(42)24(15-16-27(32)40)37-20-26(39)23-13-11-22(12-14-23)21-8-2-1-3-9-21/h1-3,8-9,11-14,24-25,37H,4-7,10,15-20,31H2,(H2,32,40)(H,35,41)(H,38,42)(H4,33,34,36)/t24-,25-/m0/s1
• InChIKey: DRRIPKALDCWAJI-DQEYMECFSA-N
• XLogP: 0.54
• TPSA: 220.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	7
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 (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide (CID 71720082) is (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide is NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide?

The InChIKey is DRRIPKALDCWAJI-DQEYMECFSA-N. The full InChI is InChI=1S/C30H44N8O4/c31-17-5-4-10-25(28(41)35-18-6-7-19-36-30(33)34)38-29(42)24(15-16-27(32)40)37-20-26(39)23-13-11-22(12-14-23)21-8-2-1-3-9-21/h1-3,8-9,11-14,24-25,37H,4-7,10,15-20,31H2,(H2,32,40)(H,35,41)(H,38,42)(H4,33,34,36)/t24-,25-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide?

(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide has a molecular weight of 580.73 g/mol, XLogP of 0.54, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide is sourced from PubChem (CID 71720082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).