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

C58H55N5O5 — CID 10533748

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

benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate (PubChem CID 10533748) has the molecular formula C58H55N5O5 and a molecular weight of 902.11 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
• PubChem CID: 10533748
• Molecular Formula: C58H55N5O5
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.42
• IUPAC Name: benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
• SMILES: CN(CCc1ccccc1)C(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C58H55N5O5/c1-61(37-36-45-20-8-2-9-21-45)55(64)41-62(39-46-32-34-53(35-33-46)67-42-47-22-10-3-11-23-47)56(65)54(60-57(66)68-43-48-24-12-4-13-25-48)38-52-40-63(44-59-52)58(49-26-14-5-15-27-49,50-28-16-6-17-29-50)51-30-18-7-19-31-51/h2-35,40,44,54H,36-39,41-43H2,1H3,(H,60,66)/t54-/m0/s1
• InChIKey: MAUKDHJHWRUCKU-XSMLMOGHSA-N
• XLogP: 9.87
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
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-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate (CID 10533748) is benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate is CN(CCc1ccccc1)C(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1.

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

The InChIKey is MAUKDHJHWRUCKU-XSMLMOGHSA-N. The full InChI is InChI=1S/C58H55N5O5/c1-61(37-36-45-20-8-2-9-21-45)55(64)41-62(39-46-32-34-53(35-33-46)67-42-47-22-10-3-11-23-47)56(65)54(60-57(66)68-43-48-24-12-4-13-25-48)38-52-40-63(44-59-52)58(49-26-14-5-15-27-49,50-28-16-6-17-29-50)51-30-18-7-19-31-51/h2-35,40,44,54H,36-39,41-43H2,1H3,(H,60,66)/t54-/m0/s1.

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

benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate has a molecular weight of 902.11 g/mol, XLogP of 9.87, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 10533748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).