(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H49N3O3S — CID 59949028

About (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59949028) has the molecular formula C33H49N3O3S and a molecular weight of 567.84 g/mol. Its IUPAC name is (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 59949028
• Molecular Formula: C33H49N3O3S
• Molecular Weight: 567.84 g/mol
• Exact Mass: 567.35
• IUPAC Name: (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCCCN(C)N(CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
• InChI: InChI=1S/C33H49N3O3S/c1-5-6-20-35(3)36(21-18-26-13-8-7-9-14-26)24-27-16-17-29(30(23-27)28-15-11-10-12-25(28)2)32(37)34-31(33(38)39)19-22-40-4/h10-12,15-17,23,26,31H,5-9,13-14,18-22,24H2,1-4H3,(H,34,37)(H,38,39)/t31-/m0/s1
• InChIKey: CYIAJNNGMFOCRA-HKBQPEDESA-N
• XLogP: 7.02
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.84
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59949028) is (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCN(C)N(CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.

What is the InChIKey of (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is CYIAJNNGMFOCRA-HKBQPEDESA-N. The full InChI is InChI=1S/C33H49N3O3S/c1-5-6-20-35(3)36(21-18-26-13-8-7-9-14-26)24-27-16-17-29(30(23-27)28-15-11-10-12-25(28)2)32(37)34-31(33(38)39)19-22-40-4/h10-12,15-17,23,26,31H,5-9,13-14,18-22,24H2,1-4H3,(H,34,37)(H,38,39)/t31-/m0/s1.

What are the key properties of (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 567.84 g/mol, XLogP of 7.02, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59949028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).