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

C34H40N4O8S — CID 134149046

About 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

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 (PubChem CID 134149046) has the molecular formula C34H40N4O8S and a molecular weight of 664.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 134149046
• Molecular Formula: C34H40N4O8S
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.26
• IUPAC Name: 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
• SMILES: COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2cc(C)c3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C34H40N4O8S/c1-19(2)47(42,43)30-12-10-22(37-34(41)46-6)16-25(30)27-8-7-13-38(27)33(40)31(21-9-11-28(44-4)29(15-21)45-5)36-23-14-20(3)26-18-35-32(39)24(26)17-23/h9-12,14-17,19,27,31,36H,7-8,13,18H2,1-6H3,(H,35,39)(H,37,41)/t27-,31-/m1/s1
• InChIKey: ICOIOMRSJISLDG-DLFZDVPBSA-N
• XLogP: 5.13
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	5.13
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-(3,4-dimethoxyphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-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-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (CID 134149046) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2cc(C)c3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of 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?

The InChIKey is ICOIOMRSJISLDG-DLFZDVPBSA-N. The full InChI is InChI=1S/C34H40N4O8S/c1-19(2)47(42,43)30-12-10-22(37-34(41)46-6)16-25(30)27-8-7-13-38(27)33(40)31(21-9-11-28(44-4)29(15-21)45-5)36-23-14-20(3)26-18-35-32(39)24(26)17-23/h9-12,14-17,19,27,31,36H,7-8,13,18H2,1-6H3,(H,35,39)(H,37,41)/t27-,31-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 664.78 g/mol, XLogP of 5.13, 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-(3,4-dimethoxyphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is sourced from PubChem (CID 134149046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).