(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H46N2O4S — CID 59949419

About (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59949419) has the molecular formula C33H46N2O4S and a molecular weight of 566.81 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 59949419
• Molecular Formula: C33H46N2O4S
• Molecular Weight: 566.81 g/mol
• Exact Mass: 566.32
• IUPAC Name: (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CC[C@H]1C[C@H](COC2CCCCC2)N(Cc2ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c3ccccc3C)c2)C1
• InChI: InChI=1S/C33H46N2O4S/c1-4-24-18-26(22-39-27-11-6-5-7-12-27)35(20-24)21-25-14-15-29(30(19-25)28-13-9-8-10-23(28)2)32(36)34-31(33(37)38)16-17-40-3/h8-10,13-15,19,24,26-27,31H,4-7,11-12,16-18,20-22H2,1-3H3,(H,34,36)(H,37,38)/t24-,26+,31-/m0/s1
• InChIKey: FBDYXNVZFASJQV-DHUXRJIASA-N
• XLogP: 6.55
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.81
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59949419) is (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CC[C@H]1C[C@H](COC2CCCCC2)N(Cc2ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c3ccccc3C)c2)C1.

What is the InChIKey of (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is FBDYXNVZFASJQV-DHUXRJIASA-N. The full InChI is InChI=1S/C33H46N2O4S/c1-4-24-18-26(22-39-27-11-6-5-7-12-27)35(20-24)21-25-14-15-29(30(19-25)28-13-9-8-10-23(28)2)32(36)34-31(33(37)38)16-17-40-3/h8-10,13-15,19,24,26-27,31H,4-7,11-12,16-18,20-22H2,1-3H3,(H,34,36)(H,37,38)/t24-,26+,31-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 566.81 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59949419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).