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

C60H57N5O5 — CID 10748370

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

benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate (PubChem CID 10748370) has the molecular formula C60H57N5O5 and a molecular weight of 928.15 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-[(1-phenylcyclobutyl)methylamino]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-[(1-phenylcyclobutyl)methylamino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
• PubChem CID: 10748370
• Molecular Formula: C60H57N5O5
• Molecular Weight: 928.15 g/mol
• Exact Mass: 927.44
• IUPAC Name: benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
• SMILES: O=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)NCC1(c2ccccc2)CCC1
• InChI: InChI=1S/C60H57N5O5/c66-56(61-44-59(36-19-37-59)49-24-11-3-12-25-49)41-64(39-46-32-34-54(35-33-46)69-42-47-20-7-1-8-21-47)57(67)55(63-58(68)70-43-48-22-9-2-10-23-48)38-53-40-65(45-62-53)60(50-26-13-4-14-27-50,51-28-15-5-16-29-51)52-30-17-6-18-31-52/h1-18,20-35,40,45,55H,19,36-39,41-44H2,(H,61,66)(H,63,68)/t55-/m0/s1
• InChIKey: CYEICRNDURTFEQ-GNFJTHHVSA-N
• XLogP: 10.41
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.15
LogP ≤ 5	10.41
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-[(1-phenylcyclobutyl)methylamino]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-[(1-phenylcyclobutyl)methylamino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate (CID 10748370) is benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-[(1-phenylcyclobutyl)methylamino]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-[(1-phenylcyclobutyl)methylamino]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-[(1-phenylcyclobutyl)methylamino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate is O=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)NCC1(c2ccccc2)CCC1.

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

The InChIKey is CYEICRNDURTFEQ-GNFJTHHVSA-N. The full InChI is InChI=1S/C60H57N5O5/c66-56(61-44-59(36-19-37-59)49-24-11-3-12-25-49)41-64(39-46-32-34-54(35-33-46)69-42-47-20-7-1-8-21-47)57(67)55(63-58(68)70-43-48-22-9-2-10-23-48)38-53-40-65(45-62-53)60(50-26-13-4-14-27-50,51-28-15-5-16-29-51)52-30-17-6-18-31-52/h1-18,20-35,40,45,55H,19,36-39,41-44H2,(H,61,66)(H,63,68)/t55-/m0/s1.

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

benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate has a molecular weight of 928.15 g/mol, XLogP of 10.41, 20 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-[(1-phenylcyclobutyl)methylamino]ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 10748370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).