(2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H48N2O3S — CID 59949094

About (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59949094) has the molecular formula C34H48N2O3S and a molecular weight of 564.84 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 59949094
• Molecular Formula: C34H48N2O3S
• Molecular Weight: 564.84 g/mol
• Exact Mass: 564.34
• IUPAC Name: (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC[C@@H]1CC[C@@H](CC2CCCCC2)N1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
• InChI: InChI=1S/C34H48N2O3S/c1-4-10-27-16-17-28(21-25-12-6-5-7-13-25)36(27)23-26-15-18-30(31(22-26)29-14-9-8-11-24(29)2)33(37)35-32(34(38)39)19-20-40-3/h8-9,11,14-15,18,22,25,27-28,32H,4-7,10,12-13,16-17,19-21,23H2,1-3H3,(H,35,37)(H,38,39)/t27-,28+,32+/m1/s1
• InChIKey: RCODNCPLMGMPBU-CPEGRYNBSA-N
• XLogP: 7.70
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.84
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59949094) is (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCC[C@@H]1CC[C@@H](CC2CCCCC2)N1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.

What is the InChIKey of (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is RCODNCPLMGMPBU-CPEGRYNBSA-N. The full InChI is InChI=1S/C34H48N2O3S/c1-4-10-27-16-17-28(21-25-12-6-5-7-13-25)36(27)23-26-15-18-30(31(22-26)29-14-9-8-11-24(29)2)33(37)35-32(34(38)39)19-20-40-3/h8-9,11,14-15,18,22,25,27-28,32H,4-7,10,12-13,16-17,19-21,23H2,1-3H3,(H,35,37)(H,38,39)/t27-,28+,32+/m1/s1.

What are the key properties of (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 564.84 g/mol, XLogP of 7.70, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59949094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).