methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H48N8O6 — CID 53377898

IUPACmethyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2)n[nH]1)c1ccccc1
InChIInChI=1S/C46H48N8O6/c1-59-45(57)49-40(32-11-5-3-6-12-32)43(55)53-25-9-15-38(53)37-28-35(51-52-37)31-22-19-29(20-23-31)17-18-30-21-24-34-36(27-30)48-42(47-34)39-16-10-26-54(39)44(56)41(50-46(58)60-2)33-13-7-4-8-14-33/h3-8,11-14,19-24,27-28,38-41H,9-10,15-18,25-26H2,1-2H3,(H,47,48)(H,49,57)(H,50,58)(H,51,52)/t38-,39-,40+,41+/m0/s1
InChIKeyARXZIOLRQHAGTO-LETRWZBTSA-N
MW808.94 g/mol
LogP7.26
Rot. Bonds12

About methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 53377898) has the molecular formula C46H48N8O6 and a molecular weight of 808.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID53377898
Molecular FormulaC46H48N8O6
Molecular Weight808.94 g/mol
Exact Mass808.37
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2)n[nH]1)c1ccccc1
InChIInChI=1S/C46H48N8O6/c1-59-45(57)49-40(32-11-5-3-6-12-32)43(55)53-25-9-15-38(53)37-28-35(51-52-37)31-22-19-29(20-23-31)17-18-30-21-24-34-36(27-30)48-42(47-34)39-16-10-26-54(39)44(56)41(50-46(58)60-2)33-13-7-4-8-14-33/h3-8,11-14,19-24,27-28,38-41H,9-10,15-18,25-26H2,1-2H3,(H,47,48)(H,49,57)(H,50,58)(H,51,52)/t38-,39-,40+,41+/m0/s1
InChIKeyARXZIOLRQHAGTO-LETRWZBTSA-N
XLogP7.26
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 53377898) is methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2)n[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is ARXZIOLRQHAGTO-LETRWZBTSA-N. The full InChI is InChI=1S/C46H48N8O6/c1-59-45(57)49-40(32-11-5-3-6-12-32)43(55)53-25-9-15-38(53)37-28-35(51-52-37)31-22-19-29(20-23-31)17-18-30-21-24-34-36(27-30)48-42(47-34)39-16-10-26-54(39)44(56)41(50-46(58)60-2)33-13-7-4-8-14-33/h3-8,11-14,19-24,27-28,38-41H,9-10,15-18,25-26H2,1-2H3,(H,47,48)(H,49,57)(H,50,58)(H,51,52)/t38-,39-,40+,41+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 808.94 g/mol, XLogP of 7.26, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 53377898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).