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

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

(2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 90752777) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID	90752777
Molecular Formula	C33H35N5O4
Molecular Weight	565.67 g/mol
Exact Mass	565.27
IUPAC Name	(2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILES	CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccncc3)cc2)cc1
InChI	InChI=1S/C33H35N5O4/c1-23(39)37-20-2-4-29(37)32(41)35-27-12-8-24(9-13-27)6-7-25-10-14-28(15-11-25)36-33(42)30-5-3-21-38(30)31(40)22-26-16-18-34-19-17-26/h6-19,29-30H,2-5,20-22H2,1H3,(H,35,41)(H,36,42)/t29-,30-/m0/s1
InChIKey	HDQDTRLXESFYFS-KYJUHHDHSA-N
XLogP	4.37
TPSA	111.71 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 90752777) is (2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccncc3)cc2)cc1.

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

The InChIKey is HDQDTRLXESFYFS-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-23(39)37-20-2-4-29(37)32(41)35-27-12-8-24(9-13-27)6-7-25-10-14-28(15-11-25)36-33(42)30-5-3-21-38(30)31(40)22-26-16-18-34-19-17-26/h6-19,29-30H,2-5,20-22H2,1H3,(H,35,41)(H,36,42)/t29-,30-/m0/s1.

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

(2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90752777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).