(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide

C33H36N4O4S2 — CID 58768723

About (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 58768723) has the molecular formula C33H36N4O4S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 58768723
• Molecular Formula: C33H36N4O4S2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.22
• IUPAC Name: (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
• SMILES: CSCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccs3)cc2)cc1
• InChI: InChI=1S/C33H36N4O4S2/c1-42-22-31(39)37-19-3-7-29(37)33(41)35-26-16-12-24(13-17-26)9-8-23-10-14-25(15-11-23)34-32(40)28-6-2-18-36(28)30(38)21-27-5-4-20-43-27/h4-5,8-17,20,28-29H,2-3,6-7,18-19,21-22H2,1H3,(H,34,40)(H,35,41)/b9-8+/t28-,29-/m0/s1
• InChIKey: WNUZWOWINDXVRA-VJIXDCNRSA-N
• XLogP: 5.38
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (CID 58768723) is (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is CSCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccs3)cc2)cc1.

What is the InChIKey of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is WNUZWOWINDXVRA-VJIXDCNRSA-N. The full InChI is InChI=1S/C33H36N4O4S2/c1-42-22-31(39)37-19-3-7-29(37)33(41)35-26-16-12-24(13-17-26)9-8-23-10-14-25(15-11-23)34-32(40)28-6-2-18-36(28)30(38)21-27-5-4-20-43-27/h4-5,8-17,20,28-29H,2-3,6-7,18-19,21-22H2,1H3,(H,34,40)(H,35,41)/b9-8+/t28-,29-/m0/s1.

What are the key properties of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 616.81 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).