methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate

C31H32N4O7S — CID 88895647

About methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate

methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate (PubChem CID 88895647) has the molecular formula C31H32N4O7S and a molecular weight of 604.69 g/mol. Its IUPAC name is methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
• PubChem CID: 88895647
• Molecular Formula: C31H32N4O7S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.20
• IUPAC Name: methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
• SMILES: COC(=O)Nc1ccc(S)c([C@H]2[C@@H](C=O)CCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C31H32N4O7S/c1-40-24-8-5-17(12-25(24)41-2)27(33-20-6-4-18-15-32-29(37)22(18)13-20)30(38)35-11-10-19(16-36)28(35)23-14-21(7-9-26(23)43)34-31(39)42-3/h4-9,12-14,16,19,27-28,33,43H,10-11,15H2,1-3H3,(H,32,37)(H,34,39)/t19-,27-,28-/m1/s1
• InChIKey: GTZQELZKYTWNFO-OYZWHMGFSA-N
• XLogP: 4.36
• TPSA: 135.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?

The IUPAC name of methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate (CID 88895647) is methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate is COC(=O)Nc1ccc(S)c([C@H]2[C@@H](C=O)CCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?

The InChIKey is GTZQELZKYTWNFO-OYZWHMGFSA-N. The full InChI is InChI=1S/C31H32N4O7S/c1-40-24-8-5-17(12-25(24)41-2)27(33-20-6-4-18-15-32-29(37)22(18)13-20)30(38)35-11-10-19(16-36)28(35)23-14-21(7-9-26(23)43)34-31(39)42-3/h4-9,12-14,16,19,27-28,33,43H,10-11,15H2,1-3H3,(H,32,37)(H,34,39)/t19-,27-,28-/m1/s1.

What are the key properties of methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?

methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate has a molecular weight of 604.69 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(2R,3S)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-3-formylpyrrolidin-2-yl]-4-sulfanylphenyl]carbamate is sourced from PubChem (CID 88895647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).