[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

C44H44N6O9 — CID 155059281

IUPAC[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
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)c2oc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C44H44N6O9/c1-26-23-32(46-40(52)34-16-10-22-50(34)42(54)37(48-44(57)58-2)29-13-7-4-8-14-29)24-30-25-35(59-38(26)30)27-17-19-31(20-18-27)45-39(51)33-15-9-21-49(33)41(53)36(47-43(55)56)28-11-5-3-6-12-28/h3-8,11-14,17-20,23-25,33-34,36-37,47H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,48,57)(H,55,56)/t33-,34-,36?,37?/m0/s1
InChIKeyOVOLRPYNDGDXPV-YYDCJMATSA-N
MW800.87 g/mol
LogP6.37
Rot. Bonds11

About [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

[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 (PubChem CID 155059281) has the molecular formula C44H44N6O9 and a molecular weight of 800.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155059281
Molecular FormulaC44H44N6O9
Molecular Weight800.87 g/mol
Exact Mass800.32
IUPAC Name[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
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)c2oc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C44H44N6O9/c1-26-23-32(46-40(52)34-16-10-22-50(34)42(54)37(48-44(57)58-2)29-13-7-4-8-14-29)24-30-25-35(59-38(26)30)27-17-19-31(20-18-27)45-39(51)33-15-9-21-49(33)41(53)36(47-43(55)56)28-11-5-3-6-12-28/h3-8,11-14,17-20,23-25,33-34,36-37,47H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,48,57)(H,55,56)/t33-,34-,36?,37?/m0/s1
InChIKeyOVOLRPYNDGDXPV-YYDCJMATSA-N
XLogP6.37
TPSA199.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 56.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

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
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-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 144739321
[2-[(2S)-2-[[4-[5-[[(2S)-1-[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 138592241
(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
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 138604758
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
[(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
[2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 134281071
methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118348638

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)c2oc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3)cc2c1)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is OVOLRPYNDGDXPV-YYDCJMATSA-N. The full InChI is InChI=1S/C44H44N6O9/c1-26-23-32(46-40(52)34-16-10-22-50(34)42(54)37(48-44(57)58-2)29-13-7-4-8-14-29)24-30-25-35(59-38(26)30)27-17-19-31(20-18-27)45-39(51)33-15-9-21-49(33)41(53)36(47-43(55)56)28-11-5-3-6-12-28/h3-8,11-14,17-20,23-25,33-34,36-37,47H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,48,57)(H,55,56)/t33-,34-,36?,37?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 800.87 g/mol, XLogP of 6.37, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155059281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).