[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite

About [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite

[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite (PubChem CID 118252244) has the molecular formula C32H36ClFNO7S- and a molecular weight of 633.16 g/mol. Its IUPAC name is [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite.

Molecular Properties

Compound Name	[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite
PubChem CID	118252244
Molecular Formula	C32H36ClFNO7S-
Molecular Weight	633.16 g/mol
Exact Mass	632.19
IUPAC Name	[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite
SMILES	CCOC(=O)[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)C(OS(=O)[O-])c1ccc(C)cc1
InChI	InChI=1S/C32H37ClFNO7S/c1-6-40-30(36)27(29(42-43(38)39)23-11-7-20(2)8-12-23)19-25(35-31(37)41-32(3,4)5)17-21-9-13-22(14-10-21)26-18-24(33)15-16-28(26)34/h7-16,18,25,27,29H,6,17,19H2,1-5H3,(H,35,37)(H,38,39)/p-1/t25-,27+,29?/m1/s1
InChIKey	HYMVTCBTJMJBNJ-KRYHRGCLSA-M
XLogP	7.01
TPSA	113.99 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.16
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite?

The IUPAC name of [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite (CID 118252244) is [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite.

What is the SMILES notation for [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite?

The canonical SMILES for [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite is CCOC(=O)[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)C(OS(=O)[O-])c1ccc(C)cc1.

What is the InChIKey of [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite?

The InChIKey is HYMVTCBTJMJBNJ-KRYHRGCLSA-M. The full InChI is InChI=1S/C32H37ClFNO7S/c1-6-40-30(36)27(29(42-43(38)39)23-11-7-20(2)8-12-23)19-25(35-31(37)41-32(3,4)5)17-21-9-13-22(14-10-21)26-18-24(33)15-16-28(26)34/h7-16,18,25,27,29H,6,17,19H2,1-5H3,(H,35,37)(H,38,39)/p-1/t25-,27+,29?/m1/s1.

What are the key properties of [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite?

[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite has a molecular weight of 633.16 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite is sourced from PubChem (CID 118252244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).