(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C29H39N3O4S — CID 59953361

About (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59953361) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 59953361
• Molecular Formula: C29H39N3O4S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.27
• IUPAC Name: (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(CN2CCC[C@H]2CN2CCOCC2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C29H39N3O4S/c1-21-6-3-4-8-24(21)26-18-22(9-10-25(26)28(33)30-27(29(34)35)11-17-37-2)19-32-12-5-7-23(32)20-31-13-15-36-16-14-31/h3-4,6,8-10,18,23,27H,5,7,11-17,19-20H2,1-2H3,(H,30,33)(H,34,35)/t23-,27-/m0/s1
• InChIKey: OLWKOKYAVGRUQX-HOFKKMOUSA-N
• XLogP: 3.89
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59953361) is (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN2CCC[C@H]2CN2CCOCC2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is OLWKOKYAVGRUQX-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-21-6-3-4-8-24(21)26-18-22(9-10-25(26)28(33)30-27(29(34)35)11-17-37-2)19-32-12-5-7-23(32)20-31-13-15-36-16-14-31/h3-4,6,8-10,18,23,27H,5,7,11-17,19-20H2,1-2H3,(H,30,33)(H,34,35)/t23-,27-/m0/s1.

What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 525.72 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59953361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).