(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid

C24H30N4O5S2 — CID 59953435

About (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid (PubChem CID 59953435) has the molecular formula C24H30N4O5S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
• PubChem CID: 59953435
• Molecular Formula: C24H30N4O5S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.17
• IUPAC Name: (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(CNS(=O)NC[C@@H]2CCC(=O)N2)cc1-c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H30N4O5S2/c1-34-12-11-21(24(31)32)28-23(30)19-9-7-16(13-20(19)17-5-3-2-4-6-17)14-25-35(33)26-15-18-8-10-22(29)27-18/h2-7,9,13,18,21,25-26H,8,10-12,14-15H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t18-,21-,35?/m0/s1
• InChIKey: KXNCBCDAJJEIMH-ZYYIDZTMSA-N
• XLogP: 1.83
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid?

The IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid (CID 59953435) is (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid is CSCC[C@H](NC(=O)c1ccc(CNS(=O)NC[C@@H]2CCC(=O)N2)cc1-c1ccccc1)C(=O)O.

What is the InChIKey of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid?

The InChIKey is KXNCBCDAJJEIMH-ZYYIDZTMSA-N. The full InChI is InChI=1S/C24H30N4O5S2/c1-34-12-11-21(24(31)32)28-23(30)19-9-7-16(13-20(19)17-5-3-2-4-6-17)14-25-35(33)26-15-18-8-10-22(29)27-18/h2-7,9,13,18,21,25-26H,8,10-12,14-15H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t18-,21-,35?/m0/s1.

What are the key properties of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid?

(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid has a molecular weight of 518.66 g/mol, XLogP of 1.83, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 59953435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).