(2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C40H39N7O4 — CID 58768770

About (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 58768770) has the molecular formula C40H39N7O4 and a molecular weight of 681.80 g/mol. Its IUPAC name is (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 58768770
• Molecular Formula: C40H39N7O4
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.31
• IUPAC Name: (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• SMILES: [N-]=[N+]=Nc1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)cc2)c1
• InChI: InChI=1S/C40H39N7O4/c41-45-44-34-10-4-9-31(25-34)27-38(49)47-24-6-12-36(47)40(51)43-33-21-17-29(18-22-33)14-13-28-15-19-32(20-16-28)42-39(50)35-11-5-23-46(35)37(48)26-30-7-2-1-3-8-30/h1-4,7-10,13-22,25,35-36H,5-6,11-12,23-24,26-27H2,(H,42,50)(H,43,51)/b14-13+/t35-,36-/m0/s1
• InChIKey: CMRQQBKRSYCGDX-MDSLTQGXSA-N
• XLogP: 7.14
• TPSA: 147.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 58768770) is (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is [N-]=[N+]=Nc1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)cc2)c1.

What is the InChIKey of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is CMRQQBKRSYCGDX-MDSLTQGXSA-N. The full InChI is InChI=1S/C40H39N7O4/c41-45-44-34-10-4-9-31(25-34)27-38(49)47-24-6-12-36(47)40(51)43-33-21-17-29(18-22-33)14-13-28-15-19-32(20-16-28)42-39(50)35-11-5-23-46(35)37(48)26-30-7-2-1-3-8-30/h1-4,7-10,13-22,25,35-36H,5-6,11-12,23-24,26-27H2,(H,42,50)(H,43,51)/b14-13+/t35-,36-/m0/s1.

What are the key properties of (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 681.80 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).