(2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide

C32H33BrN2O2 — CID 100522740

About (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100522740) has the molecular formula C32H33BrN2O2 and a molecular weight of 557.53 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100522740
• Molecular Formula: C32H33BrN2O2
• Molecular Weight: 557.53 g/mol
• Exact Mass: 556.17
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12
• InChI: InChI=1S/C32H33BrN2O2/c1-23(2)34-32(37)30(21-24-10-4-3-5-11-24)35(22-25-12-8-16-28(33)20-25)31(36)19-18-27-15-9-14-26-13-6-7-17-29(26)27/h3-17,20,23,30H,18-19,21-22H2,1-2H3,(H,34,37)/t30-/m0/s1
• InChIKey: WFJGKFJBTUIXSB-PMERELPUSA-N
• XLogP: 6.70
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100522740) is (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1cccc2ccccc12.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is WFJGKFJBTUIXSB-PMERELPUSA-N. The full InChI is InChI=1S/C32H33BrN2O2/c1-23(2)34-32(37)30(21-24-10-4-3-5-11-24)35(22-25-12-8-16-28(33)20-25)31(36)19-18-27-15-9-14-26-13-6-7-17-29(26)27/h3-17,20,23,30H,18-19,21-22H2,1-2H3,(H,34,37)/t30-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 557.53 g/mol, XLogP of 6.70, 10 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-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100522740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).