(2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C30H32BrClF3N3O4S — CID 125105779

About (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125105779) has the molecular formula C30H32BrClF3N3O4S and a molecular weight of 703.02 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125105779
• Molecular Formula: C30H32BrClF3N3O4S
• Molecular Weight: 703.02 g/mol
• Exact Mass: 701.09
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H32BrClF3N3O4S/c1-4-20(2)36-29(40)27(16-21-9-6-5-7-10-21)37(18-22-11-8-12-23(31)15-22)28(39)19-38(43(3,41)42)24-13-14-26(32)25(17-24)30(33,34)35/h5-15,17,20,27H,4,16,18-19H2,1-3H3,(H,36,40)/t20-,27-/m0/s1
• InChIKey: KYRKWWBTTHZWDH-DCFHFQCYSA-N
• XLogP: 6.44
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.02
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125105779) is (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is KYRKWWBTTHZWDH-DCFHFQCYSA-N. The full InChI is InChI=1S/C30H32BrClF3N3O4S/c1-4-20(2)36-29(40)27(16-21-9-6-5-7-10-21)37(18-22-11-8-12-23(31)15-22)28(39)19-38(43(3,41)42)24-13-14-26(32)25(17-24)30(33,34)35/h5-15,17,20,27H,4,16,18-19H2,1-3H3,(H,36,40)/t20-,27-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 703.02 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125105779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).