(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid

C31H36N4O5S2 — CID 87878003

About (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid

(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid (PubChem CID 87878003) has the molecular formula C31H36N4O5S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
• PubChem CID: 87878003
• Molecular Formula: C31H36N4O5S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.21
• IUPAC Name: (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=S)NCCCc3ccccc3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C31H36N4O5S2/c1-22-11-17-26(18-12-22)42(39,40)35-20-6-10-28(35)29(36)34-27(30(37)38)21-24-13-15-25(16-14-24)33-31(41)32-19-5-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,27-28H,5-6,9-10,19-21H2,1H3,(H,34,36)(H,37,38)(H2,32,33,41)/t27-,28-/m0/s1
• InChIKey: ZHGFWLJJUHELDG-NSOVKSMOSA-N
• XLogP: 3.88
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid (CID 87878003) is (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=S)NCCCc3ccccc3)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid?

The InChIKey is ZHGFWLJJUHELDG-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H36N4O5S2/c1-22-11-17-26(18-12-22)42(39,40)35-20-6-10-28(35)29(36)34-27(30(37)38)21-24-13-15-25(16-14-24)33-31(41)32-19-5-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,27-28H,5-6,9-10,19-21H2,1H3,(H,34,36)(H,37,38)(H2,32,33,41)/t27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid?

(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid has a molecular weight of 608.79 g/mol, XLogP of 3.88, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid is sourced from PubChem (CID 87878003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).