benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate

C39H42N6O5 — CID 70212167

About benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate

benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate (PubChem CID 70212167) has the molecular formula C39H42N6O5 and a molecular weight of 674.80 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate
• PubChem CID: 70212167
• Molecular Formula: C39H42N6O5
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.32
• IUPAC Name: benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate
• SMILES: CC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cnc[nH]1)c1ccccc1N
• InChI: InChI=1S/C39H42N6O5/c1-28(33-14-8-9-15-35(33)40)20-42-37(46)24-45(23-29-16-18-32(19-17-29)49-25-30-10-4-2-5-11-30)38(47)34(36-22-41-27-44-36)21-43-39(48)50-26-31-12-6-3-7-13-31/h2-19,22,27-28,34H,20-21,23-26,40H2,1H3,(H,41,44)(H,42,46)(H,43,48)/t28?,34-/m0/s1
• InChIKey: GSJOFMOAHQOWAX-HVWQOXBCSA-N
• XLogP: 5.53
• TPSA: 151.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate (CID 70212167) is benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate is CC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cnc[nH]1)c1ccccc1N.

What is the InChIKey of benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate?

The InChIKey is GSJOFMOAHQOWAX-HVWQOXBCSA-N. The full InChI is InChI=1S/C39H42N6O5/c1-28(33-14-8-9-15-35(33)40)20-42-37(46)24-45(23-29-16-18-32(19-17-29)49-25-30-10-4-2-5-11-30)38(47)34(36-22-41-27-44-36)21-43-39(48)50-26-31-12-6-3-7-13-31/h2-19,22,27-28,34H,20-21,23-26,40H2,1H3,(H,41,44)(H,42,46)(H,43,48)/t28?,34-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate?

benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate has a molecular weight of 674.80 g/mol, XLogP of 5.53, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate is sourced from PubChem (CID 70212167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).