(2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide

C33H43ClN6O6S — CID 130458918

About (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 130458918) has the molecular formula C33H43ClN6O6S and a molecular weight of 687.26 g/mol. Its IUPAC name is (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 130458918
• Molecular Formula: C33H43ClN6O6S
• Molecular Weight: 687.26 g/mol
• Exact Mass: 686.27
• IUPAC Name: (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCC(CN(C)C(=O)/C=C(\NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2cc(Cl)ccc2CN)CC1
• InChI: InChI=1S/C33H43ClN6O6S/c1-23(41)39-15-12-24(13-16-39)21-38(2)31(42)18-29(37-47(45,46)22-25-7-4-3-5-8-25)33(44)40-14-6-9-30(40)32(43)36-20-27-17-28(34)11-10-26(27)19-35/h3-5,7-8,10-11,17-18,24,30,37H,6,9,12-16,19-22,35H2,1-2H3,(H,36,43)/b29-18-/t30-/m0/s1
• InChIKey: CQOSJEVPYWJHRQ-IUBRTPTASA-N
• XLogP: 2.13
• TPSA: 162.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.26
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (CID 130458918) is (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC(CN(C)C(=O)/C=C(\NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2cc(Cl)ccc2CN)CC1.

What is the InChIKey of (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CQOSJEVPYWJHRQ-IUBRTPTASA-N. The full InChI is InChI=1S/C33H43ClN6O6S/c1-23(41)39-15-12-24(13-16-39)21-38(2)31(42)18-29(37-47(45,46)22-25-7-4-3-5-8-25)33(44)40-14-6-9-30(40)32(43)36-20-27-17-28(34)11-10-26(27)19-35/h3-5,7-8,10-11,17-18,24,30,37H,6,9,12-16,19-22,35H2,1-2H3,(H,36,43)/b29-18-/t30-/m0/s1.

What are the key properties of (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 687.26 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130458918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).