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

C36H42N4O8S — CID 25002152

IUPACmethyl 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
SMILESCCc1c[nH]c(=O)c2cc(N[C@@H](C(=O)N3CCC[C@@H]3c3cc(NC(=O)OC)ccc3S(=O)(=O)C(C)C)c3ccc(OC)c(OC)c3)ccc12
InChIInChI=1S/C36H42N4O8S/c1-7-22-20-37-34(41)27-18-24(11-13-26(22)27)38-33(23-10-14-30(46-4)31(17-23)47-5)35(42)40-16-8-9-29(40)28-19-25(39-36(43)48-6)12-15-32(28)49(44,45)21(2)3/h10-15,17-21,29,33,38H,7-9,16H2,1-6H3,(H,37,41)(H,39,43)/t29-,33-/m1/s1
InChIKeyDOGQKPSHNITKEI-CYTLCNBWSA-N
MW690.82 g/mol
LogP5.99
Rot. Bonds11

About 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

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 (PubChem CID 25002152) has the molecular formula C36H42N4O8S and a molecular weight of 690.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID25002152
Molecular FormulaC36H42N4O8S
Molecular Weight690.82 g/mol
Exact Mass690.27
IUPAC Namemethyl 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
SMILESCCc1c[nH]c(=O)c2cc(N[C@@H](C(=O)N3CCC[C@@H]3c3cc(NC(=O)OC)ccc3S(=O)(=O)C(C)C)c3ccc(OC)c(OC)c3)ccc12
InChIInChI=1S/C36H42N4O8S/c1-7-22-20-37-34(41)27-18-24(11-13-26(22)27)38-33(23-10-14-30(46-4)31(17-23)47-5)35(42)40-16-8-9-29(40)28-19-25(39-36(43)48-6)12-15-32(28)49(44,45)21(2)3/h10-15,17-21,29,33,38H,7-9,16H2,1-6H3,(H,37,41)(H,39,43)/t29-,33-/m1/s1
InChIKeyDOGQKPSHNITKEI-CYTLCNBWSA-N
XLogP5.99
TPSA156.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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-[(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
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-[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-(3,4-dimethoxyphenyl)-2-[(4-ethyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c[nH]c(=O)c2cc(N[C@@H](C(=O)N3CCC[C@@H]3c3cc(NC(=O)OC)ccc3S(=O)(=O)C(C)C)c3ccc(OC)c(OC)c3)ccc12.
What is the InChIKey of 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?
The InChIKey is DOGQKPSHNITKEI-CYTLCNBWSA-N. The full InChI is InChI=1S/C36H42N4O8S/c1-7-22-20-37-34(41)27-18-24(11-13-26(22)27)38-33(23-10-14-30(46-4)31(17-23)47-5)35(42)40-16-8-9-29(40)28-19-25(39-36(43)48-6)12-15-32(28)49(44,45)21(2)3/h10-15,17-21,29,33,38H,7-9,16H2,1-6H3,(H,37,41)(H,39,43)/t29-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 690.82 g/mol, XLogP of 5.99, 11 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-(3,4-dimethoxyphenyl)-2-[(4-ethyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is sourced from PubChem (CID 25002152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).