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

C32H32N4O4 — CID 66824715

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

(2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 66824715) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 66824715
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: (2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C3=CC3)cc2)cc1)[C@@H]1CCCN1C(=O)C1=CC1
• InChI: InChI=1S/C32H32N4O4/c37-29(27-3-1-19-35(27)31(39)23-11-12-23)33-25-15-7-21(8-16-25)5-6-22-9-17-26(18-10-22)34-30(38)28-4-2-20-36(28)32(40)24-13-14-24/h5-11,13,15-18,27-28H,1-4,12,14,19-20H2,(H,33,37)(H,34,38)/b6-5+/t27-,28-/m0/s1
• InChIKey: KYPYUPSTBBDCKB-UXPAPANYSA-N
• XLogP: 4.38
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 66824715) is (2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C3=CC3)cc2)cc1)[C@@H]1CCCN1C(=O)C1=CC1.

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

The InChIKey is KYPYUPSTBBDCKB-UXPAPANYSA-N. The full InChI is InChI=1S/C32H32N4O4/c37-29(27-3-1-19-35(27)31(39)23-11-12-23)33-25-15-7-21(8-16-25)5-6-22-9-17-26(18-10-22)34-30(38)28-4-2-20-36(28)32(40)24-13-14-24/h5-11,13,15-18,27-28H,1-4,12,14,19-20H2,(H,33,37)(H,34,38)/b6-5+/t27-,28-/m0/s1.

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

(2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(cyclopropene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66824715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).