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

C37H42N4O8S — CID 25002154

About 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

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 (PubChem CID 25002154) has the molecular formula C37H42N4O8S and a molecular weight of 702.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 25002154
• Molecular Formula: C37H42N4O8S
• Molecular Weight: 702.83 g/mol
• Exact Mass: 702.27
• IUPAC Name: 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
• SMILES: COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(C4CC4)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C37H42N4O8S/c1-21(2)50(45,46)33-15-12-25(40-37(44)49-5)19-28(33)30-7-6-16-41(30)36(43)34(23-10-14-31(47-3)32(17-23)48-4)39-24-11-13-26-27(18-24)35(42)38-20-29(26)22-8-9-22/h10-15,17-22,30,34,39H,6-9,16H2,1-5H3,(H,38,42)(H,40,44)/t30-,34-/m1/s1
• InChIKey: CRBTZBQJUBHGJG-KAODMTDESA-N
• XLogP: 6.30
• TPSA: 156.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.83
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(C4CC4)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of 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?

The InChIKey is CRBTZBQJUBHGJG-KAODMTDESA-N. The full InChI is InChI=1S/C37H42N4O8S/c1-21(2)50(45,46)33-15-12-25(40-37(44)49-5)19-28(33)30-7-6-16-41(30)36(43)34(23-10-14-31(47-3)32(17-23)48-4)39-24-11-13-26-27(18-24)35(42)38-20-29(26)22-8-9-22/h10-15,17-22,30,34,39H,6-9,16H2,1-5H3,(H,38,42)(H,40,44)/t30-,34-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 702.83 g/mol, XLogP of 6.30, 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-[(4-cyclopropyl-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 25002154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).