methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate

C34H37ClN4O8S — CID 25001820

IUPACmethyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(Cl)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C34H37ClN4O8S/c1-19(2)48(43,44)30-13-10-22(38-34(42)47-5)17-25(30)27-7-6-14-39(27)33(41)31(20-8-12-28(45-3)29(15-20)46-4)37-21-9-11-23-24(16-21)32(40)36-18-26(23)35/h8-13,15-19,27,31,37H,6-7,14H2,1-5H3,(H,36,40)(H,38,42)/t27-,31-/m1/s1
InChIKeyFBEAGFCSACTTHE-DLFZDVPBSA-N
MW697.21 g/mol
LogP6.08
Rot. Bonds10

About methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate

methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (PubChem CID 25001820) has the molecular formula C34H37ClN4O8S and a molecular weight of 697.21 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
PubChem CID25001820
Molecular FormulaC34H37ClN4O8S
Molecular Weight697.21 g/mol
Exact Mass696.20
IUPAC Namemethyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(Cl)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C34H37ClN4O8S/c1-19(2)48(43,44)30-13-10-22(38-34(42)47-5)17-25(30)27-7-6-14-39(27)33(41)31(20-8-12-28(45-3)29(15-20)46-4)37-21-9-11-23-24(16-21)32(40)36-18-26(23)35/h8-13,15-19,27,31,37H,6-7,14H2,1-5H3,(H,36,40)(H,38,42)/t27-,31-/m1/s1
InChIKeyFBEAGFCSACTTHE-DLFZDVPBSA-N
XLogP6.08
TPSA156.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.21
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate with MolForge

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Related Compounds

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
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-[(4-cyclopropyl-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 25002154
methyl N-[3-[(2R)-1-[(2R)-2-[(4-bromo-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 25001821
methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(4-ethyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 25002152
methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 67440169
methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 90716324
methyl N-[3-[(2S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 134140132
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-(4-fluoro-3-methoxyphenyl)-2-[(3-hydroxy-2H-isoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 91243891
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?
The IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (CID 25001820) is methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(Cl)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?
The InChIKey is FBEAGFCSACTTHE-DLFZDVPBSA-N. The full InChI is InChI=1S/C34H37ClN4O8S/c1-19(2)48(43,44)30-13-10-22(38-34(42)47-5)17-25(30)27-7-6-14-39(27)33(41)31(20-8-12-28(45-3)29(15-20)46-4)37-21-9-11-23-24(16-21)32(40)36-18-26(23)35/h8-13,15-19,27,31,37H,6-7,14H2,1-5H3,(H,36,40)(H,38,42)/t27-,31-/m1/s1.
What are the key properties of methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?
methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate has a molecular weight of 697.21 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(2R)-1-[(2R)-2-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is sourced from PubChem (CID 25001820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).