(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide

C32H34Cl2N6O6S — CID 66545740

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide (PubChem CID 66545740) has the molecular formula C32H34Cl2N6O6S and a molecular weight of 701.63 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 66545740
• Molecular Formula: C32H34Cl2N6O6S
• Molecular Weight: 701.63 g/mol
• Exact Mass: 700.16
• IUPAC Name: (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCc2ccc(C#N)cc2)C(=O)N2CCC[C@H]2C(=O)NCc2cc(Cl)ccc2CN)cc1Cl
• InChI: InChI=1S/C32H34Cl2N6O6S/c1-46-29-11-10-25(14-26(29)34)47(44,45)39-27(15-30(41)37-18-21-6-4-20(16-35)5-7-21)32(43)40-12-2-3-28(40)31(42)38-19-23-13-24(33)9-8-22(23)17-36/h4-11,13-14,27-28,39H,2-3,12,15,17-19,36H2,1H3,(H,37,41)(H,38,42)/t27-,28-/m0/s1
• InChIKey: MSHHPYQVXLZTQG-NSOVKSMOSA-N
• XLogP: 2.99
• TPSA: 183.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.63
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide (CID 66545740) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCc2ccc(C#N)cc2)C(=O)N2CCC[C@H]2C(=O)NCc2cc(Cl)ccc2CN)cc1Cl.

What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is MSHHPYQVXLZTQG-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H34Cl2N6O6S/c1-46-29-11-10-25(14-26(29)34)47(44,45)39-27(15-30(41)37-18-21-6-4-20(16-35)5-7-21)32(43)40-12-2-3-28(40)31(42)38-19-23-13-24(33)9-8-22(23)17-36/h4-11,13-14,27-28,39H,2-3,12,15,17-19,36H2,1H3,(H,37,41)(H,38,42)/t27-,28-/m0/s1.

What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 701.63 g/mol, XLogP of 2.99, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66545740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).