N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide

C35H45N7O5 — CID 44568720

About N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide

N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide (PubChem CID 44568720) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide
• PubChem CID: 44568720
• Molecular Formula: C35H45N7O5
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.35
• IUPAC Name: N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide
• SMILES: NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C35H45N7O5/c36-20-8-7-14-30(41-32(44)27-12-5-2-6-13-27)34(46)42-31(15-9-21-39-35(37)38)33(45)40-28(23-43)22-25-16-18-29(19-17-25)47-24-26-10-3-1-4-11-26/h1-6,10-13,16-19,23,28,30-31H,7-9,14-15,20-22,24,36H2,(H,40,45)(H,41,44)(H,42,46)(H4,37,38,39)/t28-,30-,31-/m0/s1
• InChIKey: IQBKNIALWAXJPO-ASVWTAOFSA-N
• XLogP: 1.96
• TPSA: 204.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide?

The IUPAC name of N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide (CID 44568720) is N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide is NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide?

The InChIKey is IQBKNIALWAXJPO-ASVWTAOFSA-N. The full InChI is InChI=1S/C35H45N7O5/c36-20-8-7-14-30(41-32(44)27-12-5-2-6-13-27)34(46)42-31(15-9-21-39-35(37)38)33(45)40-28(23-43)22-25-16-18-29(19-17-25)47-24-26-10-3-1-4-11-26/h1-6,10-13,16-19,23,28,30-31H,7-9,14-15,20-22,24,36H2,(H,40,45)(H,41,44)(H,42,46)(H4,37,38,39)/t28-,30-,31-/m0/s1.

What are the key properties of N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide?

N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide has a molecular weight of 643.79 g/mol, XLogP of 1.96, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxohexan-2-yl]benzamide is sourced from PubChem (CID 44568720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).