(2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide

C40H41N5O4 — CID 90809910

About (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 90809910) has the molecular formula C40H41N5O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 90809910
• Molecular Formula: C40H41N5O4
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.32
• IUPAC Name: (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide
• SMILES: CCc1ccccc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccnc3)cc2)cc1
• InChI: InChI=1S/C40H41N5O4/c1-2-31-9-3-4-10-34(31)40(49)45-25-7-12-36(45)39(48)43-33-21-17-29(18-22-33)14-13-28-15-19-32(20-16-28)42-38(47)35-11-6-24-44(35)37(46)26-30-8-5-23-41-27-30/h3-5,8-10,13-23,27,35-36H,2,6-7,11-12,24-26H2,1H3,(H,42,47)(H,43,48)/t35-,36-/m0/s1
• InChIKey: UWMCVLSGUHBUHX-ZPGRZCPFSA-N
• XLogP: 6.23
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide (CID 90809910) is (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide is CCc1ccccc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccnc3)cc2)cc1.

What is the InChIKey of (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is UWMCVLSGUHBUHX-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H41N5O4/c1-2-31-9-3-4-10-34(31)40(49)45-25-7-12-36(45)39(48)43-33-21-17-29(18-22-33)14-13-28-15-19-32(20-16-28)42-38(47)35-11-6-24-44(35)37(46)26-30-8-5-23-41-27-30/h3-5,8-10,13-23,27,35-36H,2,6-7,11-12,24-26H2,1H3,(H,42,47)(H,43,48)/t35-,36-/m0/s1.

What are the key properties of (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 655.80 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90809910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).