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

C32H35FN4O7S — CID 91243891

About 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

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 (PubChem CID 91243891) has the molecular formula C32H35FN4O7S and a molecular weight of 638.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91243891
• Molecular Formula: C32H35FN4O7S
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.22
• IUPAC Name: 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
• SMILES: COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c[nH]c(O)c3c2)c2ccc(F)c(OC)c2)c1
• InChI: InChI=1S/C32H35FN4O7S/c1-18(2)45(41,42)28-12-10-22(36-32(40)44-4)16-24(28)26-6-5-13-37(26)31(39)29(19-8-11-25(33)27(14-19)43-3)35-21-9-7-20-17-34-30(38)23(20)15-21/h7-12,14-18,26,29,34-35,38H,5-6,13H2,1-4H3,(H,36,40)/t26-,29-/m1/s1
• InChIKey: PBFIPYVBCJBHOA-GGXMVOPNSA-N
• XLogP: 5.90
• TPSA: 150.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is PBFIPYVBCJBHOA-GGXMVOPNSA-N. The full InChI is InChI=1S/C32H35FN4O7S/c1-18(2)45(41,42)28-12-10-22(36-32(40)44-4)16-24(28)26-6-5-13-37(26)31(39)29(19-8-11-25(33)27(14-19)43-3)35-21-9-7-20-17-34-30(38)23(20)15-21/h7-12,14-18,26,29,34-35,38H,5-6,13H2,1-4H3,(H,36,40)/t26-,29-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 638.72 g/mol, XLogP of 5.90, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91243891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).