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

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

(2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 91612768) has the molecular formula C33H36N4O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID	91612768
Molecular Formula	C33H36N4O5S
Molecular Weight	600.74 g/mol
Exact Mass	600.24
IUPAC Name	(2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
SMILES	COCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccs3)cc2)cc1
InChI	InChI=1S/C33H36N4O5S/c1-42-22-31(39)37-19-3-7-29(37)33(41)35-26-16-12-24(13-17-26)9-8-23-10-14-25(15-11-23)34-32(40)28-6-2-18-36(28)30(38)21-27-5-4-20-43-27/h4-5,8-17,20,28-29H,2-3,6-7,18-19,21-22H2,1H3,(H,34,40)(H,35,41)/t28-,29-/m0/s1
InChIKey	SMSIRMZVGQQHFQ-VMPREFPWSA-N
XLogP	4.67
TPSA	108.05 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (CID 91612768) is (2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is COCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccs3)cc2)cc1.

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

The InChIKey is SMSIRMZVGQQHFQ-VMPREFPWSA-N. The full InChI is InChI=1S/C33H36N4O5S/c1-42-22-31(39)37-19-3-7-29(37)33(41)35-26-16-12-24(13-17-26)9-8-23-10-14-25(15-11-23)34-32(40)28-6-2-18-36(28)30(38)21-27-5-4-20-43-27/h4-5,8-17,20,28-29H,2-3,6-7,18-19,21-22H2,1H3,(H,34,40)(H,35,41)/t28-,29-/m0/s1.

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

(2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 600.74 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91612768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).