(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide

C34H42N2O3 — CID 100584496

About (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100584496) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100584496
• Molecular Formula: C34H42N2O3
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.32
• IUPAC Name: (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C34H42N2O3/c1-25(2)29-17-19-31(20-18-29)39-24-33(37)36(23-28-14-10-11-26(3)21-28)32(22-27-12-6-4-7-13-27)34(38)35-30-15-8-5-9-16-30/h4,6-7,10-14,17-21,25,30,32H,5,8-9,15-16,22-24H2,1-3H3,(H,35,38)/t32-/m0/s1
• InChIKey: MGJADGPFUQQNBY-YTTGMZPUSA-N
• XLogP: 6.59
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100584496) is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?

The InChIKey is MGJADGPFUQQNBY-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H42N2O3/c1-25(2)29-17-19-31(20-18-29)39-24-33(37)36(23-28-14-10-11-26(3)21-28)32(22-27-12-6-4-7-13-27)34(38)35-30-15-8-5-9-16-30/h4,6-7,10-14,17-21,25,30,32H,5,8-9,15-16,22-24H2,1-3H3,(H,35,38)/t32-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 526.72 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100584496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).