(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C27H27BrCl2N2O2 — CID 100523148

About (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100523148) has the molecular formula C27H27BrCl2N2O2 and a molecular weight of 562.34 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100523148
• Molecular Formula: C27H27BrCl2N2O2
• Molecular Weight: 562.34 g/mol
• Exact Mass: 560.06
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H27BrCl2N2O2/c1-18(2)31-27(34)25(14-19-7-4-3-5-8-19)32(17-20-9-6-10-22(28)13-20)26(33)15-21-11-12-23(29)16-24(21)30/h3-13,16,18,25H,14-15,17H2,1-2H3,(H,31,34)/t25-/m0/s1
• InChIKey: AADKOYRIDNHLTA-VWLOTQADSA-N
• XLogP: 6.46
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.34
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100523148) is (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is AADKOYRIDNHLTA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27BrCl2N2O2/c1-18(2)31-27(34)25(14-19-7-4-3-5-8-19)32(17-20-9-6-10-22(28)13-20)26(33)15-21-11-12-23(29)16-24(21)30/h3-13,16,18,25H,14-15,17H2,1-2H3,(H,31,34)/t25-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 562.34 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100523148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).