(2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide

C25H36ClN5O5S — CID 135202177

About (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide (PubChem CID 135202177) has the molecular formula C25H36ClN5O5S and a molecular weight of 554.11 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 135202177
• Molecular Formula: C25H36ClN5O5S
• Molecular Weight: 554.11 g/mol
• Exact Mass: 553.21
• IUPAC Name: (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide
• SMILES: C/N=C/C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
• InChI: InChI=1S/C25H36ClN5O5S/c1-25(2,3)21(30-22(32)16-8-9-19(27)18(26)15-16)24(34)31-13-6-7-20(31)23(33)29-17(10-12-28-4)11-14-37(5,35)36/h8-9,11-12,14-15,17,20-21H,6-7,10,13,27H2,1-5H3,(H,29,33)(H,30,32)/b14-11+,28-12+/t17-,20+,21+/m0/s1
• InChIKey: NBAYZEIIUPRJFN-PBZDPITESA-N
• XLogP: 2.19
• TPSA: 151.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.11
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide (CID 135202177) is (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide is C/N=C/C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.

What is the InChIKey of (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is NBAYZEIIUPRJFN-PBZDPITESA-N. The full InChI is InChI=1S/C25H36ClN5O5S/c1-25(2,3)21(30-22(32)16-8-9-19(27)18(26)15-16)24(34)31-13-6-7-20(31)23(33)29-17(10-12-28-4)11-14-37(5,35)36/h8-9,11-12,14-15,17,20-21H,6-7,10,13,27H2,1-5H3,(H,29,33)(H,30,32)/b14-11+,28-12+/t17-,20+,21+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide?

(2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 554.11 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135202177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).