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

C25H30N4O4S2 — CID 59949591

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

(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid (PubChem CID 59949591) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
• PubChem CID: 59949591
• Molecular Formula: C25H30N4O4S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(CNC(=S)NC[C@@H]2CCC(=O)N2)cc1-c1ccccc1)C(=O)O
• InChI: InChI=1S/C25H30N4O4S2/c1-35-12-11-21(24(32)33)29-23(31)19-9-7-16(13-20(19)17-5-3-2-4-6-17)14-26-25(34)27-15-18-8-10-22(30)28-18/h2-7,9,13,18,21H,8,10-12,14-15H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H2,26,27,34)/t18-,21-/m0/s1
• InChIKey: KSCZXYSGBSUHLV-RXVVDRJESA-N
• XLogP: 2.53
• TPSA: 119.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid (CID 59949591) is (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid.

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

The canonical SMILES for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid is CSCC[C@H](NC(=O)c1ccc(CNC(=S)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]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid?

The InChIKey is KSCZXYSGBSUHLV-RXVVDRJESA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-35-12-11-21(24(32)33)29-23(31)19-9-7-16(13-20(19)17-5-3-2-4-6-17)14-26-25(34)27-15-18-8-10-22(30)28-18/h2-7,9,13,18,21H,8,10-12,14-15H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H2,26,27,34)/t18-,21-/m0/s1.

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

(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid has a molecular weight of 514.67 g/mol, XLogP of 2.53, 11 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]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 59949591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).