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

C33H38N4O8S — CID 90716324

About 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

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 (PubChem CID 90716324) has the molecular formula C33H38N4O8S and a molecular weight of 650.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90716324
• Molecular Formula: C33H38N4O8S
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.24
• IUPAC Name: 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
• SMILES: COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c[nH]c(O)c3c2)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C33H38N4O8S/c1-19(2)46(41,42)29-13-11-23(36-33(40)45-5)17-25(29)26-7-6-14-37(26)32(39)30(20-9-12-27(43-3)28(15-20)44-4)35-22-10-8-21-18-34-31(38)24(21)16-22/h8-13,15-19,26,30,34-35,38H,6-7,14H2,1-5H3,(H,36,40)/t26-,30-/m1/s1
• InChIKey: RXYXKYZWLGQPNR-PDDLMNHVSA-N
• XLogP: 5.77
• TPSA: 159.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
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-[(3-hydroxy-2H-isoindol-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-[(3-hydroxy-2H-isoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (CID 90716324) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is RXYXKYZWLGQPNR-PDDLMNHVSA-N. The full InChI is InChI=1S/C33H38N4O8S/c1-19(2)46(41,42)29-13-11-23(36-33(40)45-5)17-25(29)26-7-6-14-37(26)32(39)30(20-9-12-27(43-3)28(15-20)44-4)35-22-10-8-21-18-34-31(38)24(21)16-22/h8-13,15-19,26,30,34-35,38H,6-7,14H2,1-5H3,(H,36,40)/t26-,30-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 650.75 g/mol, XLogP of 5.77, 10 rotatable bonds, 4 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-[(3-hydroxy-2H-isoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is sourced from PubChem (CID 90716324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).