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

C45H47N7O4 — CID 58421420

IUPACmethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]c4c3)cc2)n[nH]1)c1ccccc1
InChIInChI=1S/C45H47N7O4/c1-29(32-11-5-3-6-12-32)43(53)52-26-10-16-40(52)42-46-35-24-21-31(27-37(35)47-42)18-17-30-19-22-33(23-20-30)36-28-38(50-49-36)39-15-9-25-51(39)44(54)41(48-45(55)56-2)34-13-7-4-8-14-34/h3-8,11-14,19-24,27-29,39-41H,9-10,15-18,25-26H2,1-2H3,(H,46,47)(H,48,55)(H,49,50)/t29-,39+,40+,41-/m1/s1
InChIKeyGTXQDNAGCZRLDH-VKRKNCBGSA-N
MW749.92 g/mol
LogP7.97
Rot. Bonds11

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

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 58421420) has the molecular formula C45H47N7O4 and a molecular weight of 749.92 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID58421420
Molecular FormulaC45H47N7O4
Molecular Weight749.92 g/mol
Exact Mass749.37
IUPAC Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]c4c3)cc2)n[nH]1)c1ccccc1
InChIInChI=1S/C45H47N7O4/c1-29(32-11-5-3-6-12-32)43(53)52-26-10-16-40(52)42-46-35-24-21-31(27-37(35)47-42)18-17-30-19-22-33(23-20-30)36-28-38(50-49-36)39-15-9-25-51(39)44(54)41(48-45(55)56-2)34-13-7-4-8-14-34/h3-8,11-14,19-24,27-29,39-41H,9-10,15-18,25-26H2,1-2H3,(H,46,47)(H,48,55)(H,49,50)/t29-,39+,40+,41-/m1/s1
InChIKeyGTXQDNAGCZRLDH-VKRKNCBGSA-N
XLogP7.97
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.92
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 58421420) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1cc(-c2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]c4c3)cc2)n[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is GTXQDNAGCZRLDH-VKRKNCBGSA-N. The full InChI is InChI=1S/C45H47N7O4/c1-29(32-11-5-3-6-12-32)43(53)52-26-10-16-40(52)42-46-35-24-21-31(27-37(35)47-42)18-17-30-19-22-33(23-20-30)36-28-38(50-49-36)39-15-9-25-51(39)44(54)41(48-45(55)56-2)34-13-7-4-8-14-34/h3-8,11-14,19-24,27-29,39-41H,9-10,15-18,25-26H2,1-2H3,(H,46,47)(H,48,55)(H,49,50)/t29-,39+,40+,41-/m1/s1.
What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate?
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 749.92 g/mol, XLogP of 7.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58421420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).