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

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

(2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768918) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is (2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID	58768918
Molecular Formula	C33H36N4O4S
Molecular Weight	584.74 g/mol
Exact Mass	584.25
IUPAC Name	(2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILES	CCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccs3)cc2)cc1
InChI	InChI=1S/C33H36N4O4S/c1-2-30(38)36-19-3-7-28(36)32(40)34-25-15-11-23(12-16-25)9-10-24-13-17-26(18-14-24)35-33(41)29-8-4-20-37(29)31(39)22-27-6-5-21-42-27/h5-6,9-18,21,28-29H,2-4,7-8,19-20,22H2,1H3,(H,34,40)(H,35,41)/b10-9+/t28-,29-/m0/s1
InChIKey	LSGWMTKIZHYERN-IWKIZERBSA-N
XLogP	5.43
TPSA	98.82 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	5.43
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-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768918) is (2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is CCC(=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)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is LSGWMTKIZHYERN-IWKIZERBSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-2-30(38)36-19-3-7-28(36)32(40)34-25-15-11-23(12-16-25)9-10-24-13-17-26(18-14-24)35-33(41)29-8-4-20-37(29)31(39)22-27-6-5-21-42-27/h5-6,9-18,21,28-29H,2-4,7-8,19-20,22H2,1H3,(H,34,40)(H,35,41)/b10-9+/t28-,29-/m0/s1.

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

(2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-propanoyl-N-[4-[(E)-2-[4-[[(2S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).