benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate

C38H48N8O7 — CID 10652514

About benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate

benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate (PubChem CID 10652514) has the molecular formula C38H48N8O7 and a molecular weight of 728.85 g/mol. Its IUPAC name is benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate
• PubChem CID: 10652514
• Molecular Formula: C38H48N8O7
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.36
• IUPAC Name: benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate
• SMILES: [N-]=[N+]=NCCCN(CCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H48N8O7/c39-34(47)26-33(44-36(49)25-29-15-17-32(18-16-29)52-27-30-11-4-1-5-12-30)37(50)42-21-9-3-8-20-41-35(48)19-24-46(23-10-22-43-45-40)38(51)53-28-31-13-6-2-7-14-31/h1-2,4-7,11-18,33H,3,8-10,19-28H2,(H2,39,47)(H,41,48)(H,42,50)(H,44,49)/t33-/m0/s1
• InChIKey: NUBXLUWFZYFQQD-XIFFEERXSA-N
• XLogP: 4.30
• TPSA: 217.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate?

The IUPAC name of benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate (CID 10652514) is benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate.

What is the SMILES notation for benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate?

The canonical SMILES for benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate is [N-]=[N+]=NCCCN(CCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate?

The InChIKey is NUBXLUWFZYFQQD-XIFFEERXSA-N. The full InChI is InChI=1S/C38H48N8O7/c39-34(47)26-33(44-36(49)25-29-15-17-32(18-16-29)52-27-30-11-4-1-5-12-30)37(50)42-21-9-3-8-20-41-35(48)19-24-46(23-10-22-43-45-40)38(51)53-28-31-13-6-2-7-14-31/h1-2,4-7,11-18,33H,3,8-10,19-28H2,(H2,39,47)(H,41,48)(H,42,50)(H,44,49)/t33-/m0/s1.

What are the key properties of benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate?

benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate has a molecular weight of 728.85 g/mol, XLogP of 4.30, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[5-[[(2S)-4-amino-4-oxo-2-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butanoyl]amino]pentylamino]-3-oxopropyl]-N-(3-azidopropyl)carbamate is sourced from PubChem (CID 10652514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).