methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

About methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100540453) has the molecular formula C34H29N5O4S and a molecular weight of 603.70 g/mol. Its IUPAC name is methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name	methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID	100540453
Molecular Formula	C34H29N5O4S
Molecular Weight	603.70 g/mol
Exact Mass	603.19
IUPAC Name	methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILES	COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c1
InChI	InChI=1S/C34H29N5O4S/c1-42-33(41)23-9-7-10-26(21-23)38-20-8-14-29(38)32-31(28-13-5-6-19-35-28)37-34(44)39(32)25-17-15-24(16-18-25)36-30(40)22-43-27-11-3-2-4-12-27/h2-21,31-32H,22H2,1H3,(H,36,40)(H,37,44)/t31-,32+/m1/s1
InChIKey	JWYMNSLAELQPOY-ZWXJPIIXSA-N
XLogP	5.85
TPSA	97.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100540453) is methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c1.

What is the InChIKey of methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The InChIKey is JWYMNSLAELQPOY-ZWXJPIIXSA-N. The full InChI is InChI=1S/C34H29N5O4S/c1-42-33(41)23-9-7-10-26(21-23)38-20-8-14-29(38)32-31(28-13-5-6-19-35-28)37-34(44)39(32)25-17-15-24(16-18-25)36-30(40)22-43-27-11-3-2-4-12-27/h2-21,31-32H,22H2,1H3,(H,36,40)(H,37,44)/t31-,32+/m1/s1.

What are the key properties of methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 603.70 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100540453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).