(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

C85H90N8O9 — CID 159932625

IUPAC(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
SMILESC.C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(N)cc3)cc2c1)c1ccccc1.C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)cc2c1)c1ccccc1.O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C42H42N4O4.C29H29N3O2.C13H15NO3.CH4/c1-28(31-12-6-3-7-13-31)42(50)46-23-8-14-37(46)39(47)25-30-16-21-35-33(24-30)27-36(44-35)32-17-19-34(20-18-32)43-41(49)38-15-9-22-45(38)40(48)26-29-10-4-2-5-11-29;1-19(21-6-3-2-4-7-21)29(34)32-15-5-8-27(32)28(33)17-20-9-14-25-23(16-20)18-26(31-25)22-10-12-24(30)13-11-22;15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17;/h2-7,10-13,16-21,24,27-28,37-38,44H,8-9,14-15,22-23,25-26H2,1H3,(H,43,49);2-4,6-7,9-14,16,18-19,27,31H,5,8,15,17,30H2,1H3;1-3,5-6,11H,4,7-9H2,(H,16,17);1H4/t28-,37+,38+;19-,27+;11-;/m110./s1
InChIKeyNZVLGBMHIUSKJU-BXVCFBBESA-N
MW1367.70 g/mol
LogP14.18
Rot. Bonds19

About (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 159932625) has the molecular formula C85H90N8O9 and a molecular weight of 1367.70 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID159932625
Molecular FormulaC85H90N8O9
Molecular Weight1367.70 g/mol
Exact Mass1366.68
IUPAC Name(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
SMILESC.C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(N)cc3)cc2c1)c1ccccc1.C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)cc2c1)c1ccccc1.O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C42H42N4O4.C29H29N3O2.C13H15NO3.CH4/c1-28(31-12-6-3-7-13-31)42(50)46-23-8-14-37(46)39(47)25-30-16-21-35-33(24-30)27-36(44-35)32-17-19-34(20-18-32)43-41(49)38-15-9-22-45(38)40(48)26-29-10-4-2-5-11-29;1-19(21-6-3-2-4-7-21)29(34)32-15-5-8-27(32)28(33)17-20-9-14-25-23(16-20)18-26(31-25)22-10-12-24(30)13-11-22;15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17;/h2-7,10-13,16-21,24,27-28,37-38,44H,8-9,14-15,22-23,25-26H2,1H3,(H,43,49);2-4,6-7,9-14,16,18-19,27,31H,5,8,15,17,30H2,1H3;1-3,5-6,11H,4,7-9H2,(H,16,17);1H4/t28-,37+,38+;19-,27+;11-;/m110./s1
InChIKeyNZVLGBMHIUSKJU-BXVCFBBESA-N
XLogP14.18
TPSA239.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001367.70
LogP ≤ 514.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-acetyl-N-[4-[3-fluoro-5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-acetyl-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 160752797
(2S)-1-[(2R)-2-(dimethylamino)-4-methylpentanoyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 158076088
tert-butyl (3R)-4-[(2S)-2-[[4-[5-[2-[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methane
CID 162129618
(2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58315973
(2S)-1-(2,3-diphenylpropanoyl)-N-[4-[5-[[1-[(2S)-2,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833720
(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66697414
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58316327
[(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
CID 66833048
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58316297
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
CID 142710719
[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-(1-hydroxy-2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 155062884

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid (CID 159932625) is (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid is C.C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(N)cc3)cc2c1)c1ccccc1.C[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)cc2c1)c1ccccc1.O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NZVLGBMHIUSKJU-BXVCFBBESA-N. The full InChI is InChI=1S/C42H42N4O4.C29H29N3O2.C13H15NO3.CH4/c1-28(31-12-6-3-7-13-31)42(50)46-23-8-14-37(46)39(47)25-30-16-21-35-33(24-30)27-36(44-35)32-17-19-34(20-18-32)43-41(49)38-15-9-22-45(38)40(48)26-29-10-4-2-5-11-29;1-19(21-6-3-2-4-7-21)29(34)32-15-5-8-27(32)28(33)17-20-9-14-25-23(16-20)18-26(31-25)22-10-12-24(30)13-11-22;15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17;/h2-7,10-13,16-21,24,27-28,37-38,44H,8-9,14-15,22-23,25-26H2,1H3,(H,43,49);2-4,6-7,9-14,16,18-19,27,31H,5,8,15,17,30H2,1H3;1-3,5-6,11H,4,7-9H2,(H,16,17);1H4/t28-,37+,38+;19-,27+;11-;/m110./s1.
What are the key properties of (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 1367.70 g/mol, XLogP of 14.18, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159932625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).