N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide

C31H38N8O4 — CID 122193301

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide (PubChem CID 122193301) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 122193301
• Molecular Formula: C31H38N8O4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.30
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1cccc(N=C(N)N)c1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C31H38N8O4/c32-17-8-7-16-24(29(42)39-26(27(33)40)21-11-3-1-4-12-21)37-30(43)25(38-28(41)22-13-5-2-6-14-22)19-20-10-9-15-23(18-20)36-31(34)35/h1-6,9-15,18,24-26H,7-8,16-17,19,32H2,(H2,33,40)(H,37,43)(H,38,41)(H,39,42)(H4,34,35,36)/t24-,25-,26-/m0/s1
• InChIKey: YOGVCPCMTFZHRO-GSDHBNRESA-N
• XLogP: 0.89
• TPSA: 220.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	7
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 N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide (CID 122193301) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide is NCCCC[C@H](NC(=O)[C@H](Cc1cccc(N=C(N)N)c1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide?

The InChIKey is YOGVCPCMTFZHRO-GSDHBNRESA-N. The full InChI is InChI=1S/C31H38N8O4/c32-17-8-7-16-24(29(42)39-26(27(33)40)21-11-3-1-4-12-21)37-30(43)25(38-28(41)22-13-5-2-6-14-22)19-20-10-9-15-23(18-20)36-31(34)35/h1-6,9-15,18,24-26H,7-8,16-17,19,32H2,(H2,33,40)(H,37,43)(H,38,41)(H,39,42)(H4,34,35,36)/t24-,25-,26-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide?

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 586.70 g/mol, XLogP of 0.89, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[3-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 122193301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).