prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate

C27H32ClN3O6S — CID 70335494

About prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate

prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 70335494) has the molecular formula C27H32ClN3O6S and a molecular weight of 562.09 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 70335494
• Molecular Formula: C27H32ClN3O6S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.17
• IUPAC Name: prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: C=C(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1S(C)(=O)=O)Cc1cccc(Cl)c1
• InChI: InChI=1S/C27H32ClN3O6S/c1-18(2)37-27(34)30-21(15-19-8-6-9-20(28)14-19)16-25(32)31-13-7-10-22(31)17-29-26(33)23-11-4-5-12-24(23)38(3,35)36/h4-6,8-9,11-12,14,21-22H,1,7,10,13,15-17H2,2-3H3,(H,29,33)(H,30,34)/t21-,22+/m1/s1
• InChIKey: PUCGAEWCELIRRH-YADHBBJMSA-N
• XLogP: 3.73
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 70335494) is prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate is C=C(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1S(C)(=O)=O)Cc1cccc(Cl)c1.

What is the InChIKey of prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is PUCGAEWCELIRRH-YADHBBJMSA-N. The full InChI is InChI=1S/C27H32ClN3O6S/c1-18(2)37-27(34)30-21(15-19-8-6-9-20(28)14-19)16-25(32)31-13-7-10-22(31)17-29-26(33)23-11-4-5-12-24(23)38(3,35)36/h4-6,8-9,11-12,14,21-22H,1,7,10,13,15-17H2,2-3H3,(H,29,33)(H,30,34)/t21-,22+/m1/s1.

What are the key properties of prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate?

prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 562.09 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70335494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).