benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate

C60H59N5O5 — CID 10843499

About benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate (PubChem CID 10843499) has the molecular formula C60H59N5O5 and a molecular weight of 930.16 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
• PubChem CID: 10843499
• Molecular Formula: C60H59N5O5
• Molecular Weight: 930.16 g/mol
• Exact Mass: 929.45
• IUPAC Name: benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
• SMILES: CCCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C60H59N5O5/c1-2-21-50(49-26-13-5-14-27-49)39-61-57(66)42-64(40-46-34-36-55(37-35-46)69-43-47-22-9-3-10-23-47)58(67)56(63-59(68)70-44-48-24-11-4-12-25-48)38-54-41-65(45-62-54)60(51-28-15-6-16-29-51,52-30-17-7-18-31-52)53-32-19-8-20-33-53/h3-20,22-37,41,45,50,56H,2,21,38-40,42-44H2,1H3,(H,61,66)(H,63,68)/t50?,56-/m0/s1
• InChIKey: AGDFCVQQSYXZMG-HSRZVVATSA-N
• XLogP: 10.87
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.16
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate (CID 10843499) is benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate is CCCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)c1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate?

The InChIKey is AGDFCVQQSYXZMG-HSRZVVATSA-N. The full InChI is InChI=1S/C60H59N5O5/c1-2-21-50(49-26-13-5-14-27-49)39-61-57(66)42-64(40-46-34-36-55(37-35-46)69-43-47-22-9-3-10-23-47)58(67)56(63-59(68)70-44-48-24-11-4-12-25-48)38-54-41-65(45-62-54)60(51-28-15-6-16-29-51,52-30-17-7-18-31-52)53-32-19-8-20-33-53/h3-20,22-37,41,45,50,56H,2,21,38-40,42-44H2,1H3,(H,61,66)(H,63,68)/t50?,56-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate?

benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate has a molecular weight of 930.16 g/mol, XLogP of 10.87, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 10843499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).