(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide

C26H35BrN2O2 — CID 100730092

About (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100730092) has the molecular formula C26H35BrN2O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100730092
• Molecular Formula: C26H35BrN2O2
• Molecular Weight: 487.48 g/mol
• Exact Mass: 486.19
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H35BrN2O2/c1-18(2)16-28-26(31)20(5)29(17-22-7-6-8-24(27)15-22)25(30)14-11-21-9-12-23(13-10-21)19(3)4/h6-10,12-13,15,18-20H,11,14,16-17H2,1-5H3,(H,28,31)/t20-/m0/s1
• InChIKey: AOHZMXHNUOJYEB-FQEVSTJZSA-N
• XLogP: 5.69
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	5.69
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-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide (CID 100730092) is (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is AOHZMXHNUOJYEB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35BrN2O2/c1-18(2)16-28-26(31)20(5)29(17-22-7-6-8-24(27)15-22)25(30)14-11-21-9-12-23(13-10-21)19(3)4/h6-10,12-13,15,18-20H,11,14,16-17H2,1-5H3,(H,28,31)/t20-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?

(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 487.48 g/mol, XLogP of 5.69, 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-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100730092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).