(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide

C24H28Cl2F3N3O4S — CID 125106418

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide (PubChem CID 125106418) has the molecular formula C24H28Cl2F3N3O4S and a molecular weight of 582.47 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
• PubChem CID: 125106418
• Molecular Formula: C24H28Cl2F3N3O4S
• Molecular Weight: 582.47 g/mol
• Exact Mass: 581.11
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C24H28Cl2F3N3O4S/c1-5-15(2)30-23(34)16(3)31(13-17-6-9-19(25)10-7-17)22(33)14-32(37(4,35)36)21-12-18(24(27,28)29)8-11-20(21)26/h6-12,15-16H,5,13-14H2,1-4H3,(H,30,34)/t15-,16+/m1/s1
• InChIKey: ZMYPJNKVXKCNLC-CVEARBPZSA-N
• XLogP: 5.11
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	5.11
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-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide (CID 125106418) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide?

The InChIKey is ZMYPJNKVXKCNLC-CVEARBPZSA-N. The full InChI is InChI=1S/C24H28Cl2F3N3O4S/c1-5-15(2)30-23(34)16(3)31(13-17-6-9-19(25)10-7-17)22(33)14-32(37(4,35)36)21-12-18(24(27,28)29)8-11-20(21)26/h6-12,15-16H,5,13-14H2,1-4H3,(H,30,34)/t15-,16+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide has a molecular weight of 582.47 g/mol, XLogP of 5.11, 10 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-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 125106418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).