(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

C30H33Cl4N3O4S — CID 125100723

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 125100723) has the molecular formula C30H33Cl4N3O4S and a molecular weight of 673.49 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
• PubChem CID: 125100723
• Molecular Formula: C30H33Cl4N3O4S
• Molecular Weight: 673.49 g/mol
• Exact Mass: 671.09
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H33Cl4N3O4S/c1-5-20(4)35-30(39)26(6-2)36(17-21-12-13-22(31)16-25(21)33)28(38)18-37(27-9-7-8-24(32)29(27)34)42(40,41)23-14-10-19(3)11-15-23/h7-16,20,26H,5-6,17-18H2,1-4H3,(H,35,39)/t20-,26+/m1/s1
• InChIKey: UVVWWYYKPYLYMC-IBVKSMDESA-N
• XLogP: 7.53
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.49
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (CID 125100723) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?

The InChIKey is UVVWWYYKPYLYMC-IBVKSMDESA-N. The full InChI is InChI=1S/C30H33Cl4N3O4S/c1-5-20(4)35-30(39)26(6-2)36(17-21-12-13-22(31)16-25(21)33)28(38)18-37(27-9-7-8-24(32)29(27)34)42(40,41)23-14-10-19(3)11-15-23/h7-16,20,26H,5-6,17-18H2,1-4H3,(H,35,39)/t20-,26+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 673.49 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 125100723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).