[(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C44H43BrN6O9 — CID 66833109

IUPAC[(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C(=O)O)cc3)c(Br)c2c1)c1ccccc1
InChIInChI=1S/C44H43BrN6O9/c1-49(44(57)58)37(27-13-7-4-8-14-27)42(55)51-24-10-16-33(51)39(52)46-29-19-17-28(18-20-29)38-35(45)31-25-30(21-22-34(31)60-38)47-40(53)32-15-9-23-50(32)41(54)36(48-43(56)59-2)26-11-5-3-6-12-26/h3-8,11-14,17-22,25,32-33,36-37H,9-10,15-16,23-24H2,1-2H3,(H,46,52)(H,47,53)(H,48,56)(H,57,58)/t32-,33-,36+,37+/m0/s1
InChIKeyXXGYCCPTDOQFAU-HEZKMHOLSA-N
MW879.77 g/mol
LogP7.17
Rot. Bonds11

About [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 66833109) has the molecular formula C44H43BrN6O9 and a molecular weight of 879.77 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
PubChem CID66833109
Molecular FormulaC44H43BrN6O9
Molecular Weight879.77 g/mol
Exact Mass878.23
IUPAC Name[(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C(=O)O)cc3)c(Br)c2c1)c1ccccc1
InChIInChI=1S/C44H43BrN6O9/c1-49(44(57)58)37(27-13-7-4-8-14-27)42(55)51-24-10-16-33(51)39(52)46-29-19-17-28(18-20-29)38-35(45)31-25-30(21-22-34(31)60-38)47-40(53)32-15-9-23-50(32)41(54)36(48-43(56)59-2)26-11-5-3-6-12-26/h3-8,11-14,17-22,25,32-33,36-37H,9-10,15-16,23-24H2,1-2H3,(H,46,52)(H,47,53)(H,48,56)(H,57,58)/t32-,33-,36+,37+/m0/s1
InChIKeyXXGYCCPTDOQFAU-HEZKMHOLSA-N
XLogP7.17
TPSA190.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.77
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid with MolForge

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Related Compounds

(2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66697416
(2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 141280373
methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 144739321
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate
CID 118859530
methyl N-[(1R)-2-[(2S)-2-[[4-[5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-7-methyl-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 66833699
propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 158888932
1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 118691640
[2-[(2S)-2-[[4-[5-[[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-7-methyl-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 155059281
methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 142736566
tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 87173230
5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indole-3-carboxylic acid
CID 87113738
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
The IUPAC name of [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 66833109) is [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.
What is the SMILES notation for [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
The canonical SMILES for [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C(=O)O)cc3)c(Br)c2c1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
The InChIKey is XXGYCCPTDOQFAU-HEZKMHOLSA-N. The full InChI is InChI=1S/C44H43BrN6O9/c1-49(44(57)58)37(27-13-7-4-8-14-27)42(55)51-24-10-16-33(51)39(52)46-29-19-17-28(18-20-29)38-35(45)31-25-30(21-22-34(31)60-38)47-40(53)32-15-9-23-50(32)41(54)36(48-43(56)59-2)26-11-5-3-6-12-26/h3-8,11-14,17-22,25,32-33,36-37H,9-10,15-16,23-24H2,1-2H3,(H,46,52)(H,47,53)(H,48,56)(H,57,58)/t32-,33-,36+,37+/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
[(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 879.77 g/mol, XLogP of 7.17, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 66833109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).