methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C47H45N7O4 — CID 58421435

IUPACmethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C47H45N7O4/c1-29(30-11-5-3-6-12-30)45(55)53-25-9-15-40(53)43-48-36-23-21-34(27-38(36)50-43)31-17-19-32(20-18-31)35-22-24-37-39(28-35)51-44(49-37)41-16-10-26-54(41)46(56)42(52-47(57)58-2)33-13-7-4-8-14-33/h3-8,11-14,17-24,27-29,40-42H,9-10,15-16,25-26H2,1-2H3,(H,48,50)(H,49,51)(H,52,57)/t29-,40+,41+,42-/m1/s1
InChIKeyXTCWYZULHRUVLH-MONRQRCSSA-N
MW771.92 g/mol
LogP9.00
Rot. Bonds9

About methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 58421435) has the molecular formula C47H45N7O4 and a molecular weight of 771.92 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID58421435
Molecular FormulaC47H45N7O4
Molecular Weight771.92 g/mol
Exact Mass771.35
IUPAC Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C47H45N7O4/c1-29(30-11-5-3-6-12-30)45(55)53-25-9-15-40(53)43-48-36-23-21-34(27-38(36)50-43)31-17-19-32(20-18-31)35-22-24-37-39(28-35)51-44(49-37)41-16-10-26-54(41)46(56)42(52-47(57)58-2)33-13-7-4-8-14-33/h3-8,11-14,17-24,27-29,40-42H,9-10,15-16,25-26H2,1-2H3,(H,48,50)(H,49,51)(H,52,57)/t29-,40+,41+,42-/m1/s1
InChIKeyXTCWYZULHRUVLH-MONRQRCSSA-N
XLogP9.00
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.92
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-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-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 58421435) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is XTCWYZULHRUVLH-MONRQRCSSA-N. The full InChI is InChI=1S/C47H45N7O4/c1-29(30-11-5-3-6-12-30)45(55)53-25-9-15-40(53)43-48-36-23-21-34(27-38(36)50-43)31-17-19-32(20-18-31)35-22-24-37-39(28-35)51-44(49-37)41-16-10-26-54(41)46(56)42(52-47(57)58-2)33-13-7-4-8-14-33/h3-8,11-14,17-24,27-29,40-42H,9-10,15-16,25-26H2,1-2H3,(H,48,50)(H,49,51)(H,52,57)/t29-,40+,41+,42-/m1/s1.
What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 771.92 g/mol, XLogP of 9.00, 9 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-[6-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58421435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).