methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H54N8O7 — CID 123462202

About methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123462202) has the molecular formula C50H54N8O7 and a molecular weight of 879.03 g/mol. Its IUPAC name is methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123462202
• Molecular Formula: C50H54N8O7
• Molecular Weight: 879.03 g/mol
• Exact Mass: 878.41
• IUPAC Name: methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCc1cc(C2=CC=C(c3nc4cc(-c5cnc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)CC2)[nH]c1C1CCCN1C(=O)C(NC(=O)OC)c1ccccc1
• InChI: InChI=1S/C50H54N8O7/c1-4-30-27-36(52-42(30)39-17-11-25-57(39)47(59)43(55-49(61)63-2)32-13-7-5-8-14-32)31-19-21-34(22-20-31)46-54-37-28-35(23-24-41(37)65-46)38-29-51-45(53-38)40-18-12-26-58(40)48(60)44(56-50(62)64-3)33-15-9-6-10-16-33/h5-10,13-16,19,21,23-24,27-29,39-40,43-44,48,52,60H,4,11-12,17-18,20,22,25-26H2,1-3H3,(H,51,53)(H,55,61)(H,56,62)
• InChIKey: MLLQEEHVWIVSHC-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 190.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.03
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123462202) is methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCc1cc(C2=CC=C(c3nc4cc(-c5cnc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)[nH]5)ccc4o3)CC2)[nH]c1C1CCCN1C(=O)C(NC(=O)OC)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is MLLQEEHVWIVSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N8O7/c1-4-30-27-36(52-42(30)39-17-11-25-57(39)47(59)43(55-49(61)63-2)32-13-7-5-8-14-32)31-19-21-34(22-20-31)46-54-37-28-35(23-24-41(37)65-46)38-29-51-45(53-38)40-18-12-26-58(40)48(60)44(56-50(62)64-3)33-15-9-6-10-16-33/h5-10,13-16,19,21,23-24,27-29,39-40,43-44,48,52,60H,4,11-12,17-18,20,22,25-26H2,1-3H3,(H,51,53)(H,55,61)(H,56,62).

What are the key properties of methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 879.03 g/mol, XLogP of 8.68, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[3-ethyl-5-[4-[5-[2-[1-[1-hydroxy-2-(methoxycarbonylamino)-2-phenylethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]cyclohexa-1,3-dien-1-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123462202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).