methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate

C94H102F2N12O21S3 — CID 160887517

IUPACmethyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)C(Nc2cc(C)c3c(c2)C(=O)NC3)c2ccc(OC)c(C)c2)c1.COC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)C(Nc2cc(F)c3c(c2)C(=O)NC3)c2ccc(OC)c(C)c2)c1.COC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)C(Nc2ccc3c(c2F)C(=O)NC3)c2ccc(OC)c(C)c2)c1
InChIInChI=1S/C32H36N4O7S.2C31H33FN4O7S/c1-18-14-22(16-23-25(18)17-33-30(23)37)34-29(20-8-10-27(42-3)19(2)13-20)31(38)36-12-6-7-26(36)24-15-21(35-32(39)43-4)9-11-28(24)44(5,40)41;1-17-14-18(8-11-24(17)42-2)28(35-22-10-7-19-16-33-29(37)26(19)27(22)32)30(38)36-13-5-6-23(36)21-15-20(34-31(39)43-3)9-12-25(21)44(4,40)41;1-17-12-18(7-9-26(17)42-2)28(34-20-14-21-23(24(32)15-20)16-33-29(21)37)30(38)36-11-5-6-25(36)22-13-19(35-31(39)43-3)8-10-27(22)44(4,40)41/h8-11,13-16,26,29,34H,6-7,12,17H2,1-5H3,(H,33,37)(H,35,39);7-12,14-15,23,28,35H,5-6,13,16H2,1-4H3,(H,33,37)(H,34,39);7-10,12-15,25,28,34H,5-6,11,16H2,1-4H3,(H,33,37)(H,35,39)/t26-,29?;23-,28?;25-,28?/m111/s1
InChIKeySNVKCKKULIEOIO-OCDPHMAQSA-N
MW1870.11 g/mol
LogP13.62
Rot. Bonds24

About methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate

methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate (PubChem CID 160887517) has the molecular formula C94H102F2N12O21S3 and a molecular weight of 1870.11 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
PubChem CID160887517
Molecular FormulaC94H102F2N12O21S3
Molecular Weight1870.11 g/mol
Exact Mass1868.64
IUPAC Namemethyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)C(Nc2cc(C)c3c(c2)C(=O)NC3)c2ccc(OC)c(C)c2)c1.COC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)C(Nc2cc(F)c3c(c2)C(=O)NC3)c2ccc(OC)c(C)c2)c1.COC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)C(Nc2ccc3c(c2F)C(=O)NC3)c2ccc(OC)c(C)c2)c1
InChIInChI=1S/C32H36N4O7S.2C31H33FN4O7S/c1-18-14-22(16-23-25(18)17-33-30(23)37)34-29(20-8-10-27(42-3)19(2)13-20)31(38)36-12-6-7-26(36)24-15-21(35-32(39)43-4)9-11-28(24)44(5,40)41;1-17-14-18(8-11-24(17)42-2)28(35-22-10-7-19-16-33-29(37)26(19)27(22)32)30(38)36-13-5-6-23(36)21-15-20(34-31(39)43-3)9-12-25(21)44(4,40)41;1-17-12-18(7-9-26(17)42-2)28(34-20-14-21-23(24(32)15-20)16-33-29(21)37)30(38)36-11-5-6-25(36)22-13-19(35-31(39)43-3)8-10-27(22)44(4,40)41/h8-11,13-16,26,29,34H,6-7,12,17H2,1-5H3,(H,33,37)(H,35,39);7-12,14-15,23,28,35H,5-6,13,16H2,1-4H3,(H,33,37)(H,34,39);7-10,12-15,25,28,34H,5-6,11,16H2,1-4H3,(H,33,37)(H,35,39)/t26-,29?;23-,28?;25-,28?/m111/s1
InChIKeySNVKCKKULIEOIO-OCDPHMAQSA-N
XLogP13.62
TPSA429.42 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001870.11
LogP ≤ 513.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate with MolForge

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Related Compounds

methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 134149046
methyl N-[3-[(2R)-1-[(2R)-2-(4-fluoro-3-methoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 25001207
3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide
CID 70569312
methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 74384205
methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
CID 143261444
methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate
CID 88895644
methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate
CID 68503172
methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
CID 163819084
methyl 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylate
CID 67440715
methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
CID 88895647
methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 67440264
methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 25001819

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?
The IUPAC name of methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate (CID 160887517) is methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)C(Nc2cc(C)c3c(c2)C(=O)NC3)c2ccc(OC)c(C)c2)c1.COC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)C(Nc2cc(F)c3c(c2)C(=O)NC3)c2ccc(OC)c(C)c2)c1.COC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)C(Nc2ccc3c(c2F)C(=O)NC3)c2ccc(OC)c(C)c2)c1.
What is the InChIKey of methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?
The InChIKey is SNVKCKKULIEOIO-OCDPHMAQSA-N. The full InChI is InChI=1S/C32H36N4O7S.2C31H33FN4O7S/c1-18-14-22(16-23-25(18)17-33-30(23)37)34-29(20-8-10-27(42-3)19(2)13-20)31(38)36-12-6-7-26(36)24-15-21(35-32(39)43-4)9-11-28(24)44(5,40)41;1-17-14-18(8-11-24(17)42-2)28(35-22-10-7-19-16-33-29(37)26(19)27(22)32)30(38)36-13-5-6-23(36)21-15-20(34-31(39)43-3)9-12-25(21)44(4,40)41;1-17-12-18(7-9-26(17)42-2)28(34-20-14-21-23(24(32)15-20)16-33-29(21)37)30(38)36-11-5-6-25(36)22-13-19(35-31(39)43-3)8-10-27(22)44(4,40)41/h8-11,13-16,26,29,34H,6-7,12,17H2,1-5H3,(H,33,37)(H,35,39);7-12,14-15,23,28,35H,5-6,13,16H2,1-4H3,(H,33,37)(H,34,39);7-10,12-15,25,28,34H,5-6,11,16H2,1-4H3,(H,33,37)(H,35,39)/t26-,29?;23-,28?;25-,28?/m111/s1.
What are the key properties of methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?
methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate has a molecular weight of 1870.11 g/mol, XLogP of 13.62, 24 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate is sourced from PubChem (CID 160887517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).