tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid

C77H87N9O11 — CID 157301011

IUPACtert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)[C@]2(N)CCN(C(=O)OC(C)(C)C)C2)cc1.CN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccc4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C36H38N4O4.C21H29N3O5.C20H20N2O2/c1-39-21-20-36(23-39,35(44)37-28-16-12-24(13-17-28)14-19-31(41)42)38-34(43)27-15-18-29-30(22-27)40(2)33(26-10-4-3-5-11-26)32(29)25-8-6-7-9-25;1-5-28-17(25)11-8-15-6-9-16(10-7-15)23-18(26)21(22)12-13-24(14-21)19(27)29-20(2,3)4;1-22-17-12-14(20(23)24)9-10-15(17)18(13-6-2-3-7-13)19(22)16-8-4-5-11-21-16/h3-5,10-19,22,25H,6-9,20-21,23H2,1-2H3,(H,37,44)(H,38,43)(H,41,42);6-11H,5,12-14,22H2,1-4H3,(H,23,26);4-5,8-13H,2-3,6-7H2,1H3,(H,23,24)/b19-14+;11-8+;/t36-;21-;/m00./s1
InChIKeyBBWYZAMSVXWWSX-ITUVDZIKSA-N
MW1314.59 g/mol
LogP13.18
Rot. Bonds16

About tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid

tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid (PubChem CID 157301011) has the molecular formula C77H87N9O11 and a molecular weight of 1314.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
PubChem CID157301011
Molecular FormulaC77H87N9O11
Molecular Weight1314.59 g/mol
Exact Mass1313.65
IUPAC Nametert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)[C@]2(N)CCN(C(=O)OC(C)(C)C)C2)cc1.CN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccc4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C36H38N4O4.C21H29N3O5.C20H20N2O2/c1-39-21-20-36(23-39,35(44)37-28-16-12-24(13-17-28)14-19-31(41)42)38-34(43)27-15-18-29-30(22-27)40(2)33(26-10-4-3-5-11-26)32(29)25-8-6-7-9-25;1-5-28-17(25)11-8-15-6-9-16(10-7-15)23-18(26)21(22)12-13-24(14-21)19(27)29-20(2,3)4;1-22-17-12-14(20(23)24)9-10-15(17)18(13-6-2-3-7-13)19(22)16-8-4-5-11-21-16/h3-5,10-19,22,25H,6-9,20-21,23H2,1-2H3,(H,37,44)(H,38,43)(H,41,42);6-11H,5,12-14,22H2,1-4H3,(H,23,26);4-5,8-13H,2-3,6-7H2,1H3,(H,23,24)/b19-14+;11-8+;/t36-;21-;/m00./s1
InChIKeyBBWYZAMSVXWWSX-ITUVDZIKSA-N
XLogP13.18
TPSA269.75 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001314.59
LogP ≤ 513.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[2-Carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid
CID 155551310
N-methyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propanamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
CID 157776520
N-(4-acetylphenyl)-2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide;1-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-[1-[2-(dimethylamino)-2-oxoethyl]pyrrol-3-yl]indole-6-carboxylic acid;1-[2-(dimethylamino)ethyl]-N-(2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 158162396
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
CID 170539706
3-cyclohexyl-2-(1H-indol-5-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 11465871
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]indole-6-carboxylic acid
CID 11671316
3-Cyclohexyl-16-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 44180424
3-Cyclohexyl-2-[2-(1-methyl-1H-pyrrol-2-yl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 58710285
1-[2-[(1-Acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid
CID 58923464
tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 69345077
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid
CID 69362415
tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
CID 90927583

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
The IUPAC name of tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid (CID 157301011) is tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid.
What is the SMILES notation for tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
The canonical SMILES for tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid is CCOC(=O)/C=C/c1ccc(NC(=O)[C@]2(N)CCN(C(=O)OC(C)(C)C)C2)cc1.CN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccc4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
The InChIKey is BBWYZAMSVXWWSX-ITUVDZIKSA-N. The full InChI is InChI=1S/C36H38N4O4.C21H29N3O5.C20H20N2O2/c1-39-21-20-36(23-39,35(44)37-28-16-12-24(13-17-28)14-19-31(41)42)38-34(43)27-15-18-29-30(22-27)40(2)33(26-10-4-3-5-11-26)32(29)25-8-6-7-9-25;1-5-28-17(25)11-8-15-6-9-16(10-7-15)23-18(26)21(22)12-13-24(14-21)19(27)29-20(2,3)4;1-22-17-12-14(20(23)24)9-10-15(17)18(13-6-2-3-7-13)19(22)16-8-4-5-11-21-16/h3-5,10-19,22,25H,6-9,20-21,23H2,1-2H3,(H,37,44)(H,38,43)(H,41,42);6-11H,5,12-14,22H2,1-4H3,(H,23,26);4-5,8-13H,2-3,6-7H2,1H3,(H,23,24)/b19-14+;11-8+;/t36-;21-;/m00./s1.
What are the key properties of tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid has a molecular weight of 1314.59 g/mol, XLogP of 13.18, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 157301011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).