N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide

C31H37N7O4 — CID 10189475

About N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide

N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide (PubChem CID 10189475) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide
• PubChem CID: 10189475
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)NCCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H37N7O4/c32-31(33)35-19-10-17-25(37-28(40)24-15-8-3-9-16-24)29(41)38-27(23-13-6-2-7-14-23)30(42)36-21-26(39)34-20-18-22-11-4-1-5-12-22/h1-9,11-16,25,27H,10,17-21H2,(H,34,39)(H,36,42)(H,37,40)(H,38,41)(H4,32,33,35)/t25-,27-/m0/s1
• InChIKey: DJGIYGTZNXHZAX-BDYUSTAISA-N
• XLogP: 1.17
• TPSA: 180.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	1.17
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 N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide?

The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide (CID 10189475) is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide is NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)NCCc1ccccc1)c1ccccc1.

What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide?

The InChIKey is DJGIYGTZNXHZAX-BDYUSTAISA-N. The full InChI is InChI=1S/C31H37N7O4/c32-31(33)35-19-10-17-25(37-28(40)24-15-8-3-9-16-24)29(41)38-27(23-13-6-2-7-14-23)30(42)36-21-26(39)34-20-18-22-11-4-1-5-12-22/h1-9,11-16,25,27H,10,17-21H2,(H,34,39)(H,36,42)(H,37,40)(H,38,41)(H4,32,33,35)/t25-,27-/m0/s1.

What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide?

N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide has a molecular weight of 571.68 g/mol, XLogP of 1.17, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-2-oxo-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-phenylethyl]amino]pentan-2-yl]benzamide is sourced from PubChem (CID 10189475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).