[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid

C30H40ClF3NO7PS — CID 67287331

IUPAC[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid
SMILESCCC[C@@](CCc1ccc(Sc2cc(C(F)(F)F)ccc2OCOC)cc1Cl)(NC(=O)OC(C)(C)C)C(C)=C(C)P(=O)(O)O
InChIInChI=1S/C30H40ClF3NO7PS/c1-8-14-29(19(2)20(3)43(37,38)39,35-27(36)42-28(4,5)6)15-13-21-9-11-23(17-24(21)31)44-26-16-22(30(32,33)34)10-12-25(26)41-18-40-7/h9-12,16-17H,8,13-15,18H2,1-7H3,(H,35,36)(H2,37,38,39)/t29-/m0/s1
InChIKeyMJMUYUDKLLTKIO-LJAQVGFWSA-N
MW682.14 g/mol
LogP8.96
Rot. Bonds13

About [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid

[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid (PubChem CID 67287331) has the molecular formula C30H40ClF3NO7PS and a molecular weight of 682.14 g/mol. Its IUPAC name is [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid
PubChem CID67287331
Molecular FormulaC30H40ClF3NO7PS
Molecular Weight682.14 g/mol
Exact Mass681.19
IUPAC Name[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid
SMILESCCC[C@@](CCc1ccc(Sc2cc(C(F)(F)F)ccc2OCOC)cc1Cl)(NC(=O)OC(C)(C)C)C(C)=C(C)P(=O)(O)O
InChIInChI=1S/C30H40ClF3NO7PS/c1-8-14-29(19(2)20(3)43(37,38)39,35-27(36)42-28(4,5)6)15-13-21-9-11-23(17-24(21)31)44-26-16-22(30(32,33)34)10-12-25(26)41-18-40-7/h9-12,16-17H,8,13-15,18H2,1-7H3,(H,35,36)(H2,37,38,39)/t29-/m0/s1
InChIKeyMJMUYUDKLLTKIO-LJAQVGFWSA-N
XLogP8.96
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.14
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid?
The IUPAC name of [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid (CID 67287331) is [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid.
What is the SMILES notation for [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid?
The canonical SMILES for [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid is CCC[C@@](CCc1ccc(Sc2cc(C(F)(F)F)ccc2OCOC)cc1Cl)(NC(=O)OC(C)(C)C)C(C)=C(C)P(=O)(O)O.
What is the InChIKey of [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid?
The InChIKey is MJMUYUDKLLTKIO-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H40ClF3NO7PS/c1-8-14-29(19(2)20(3)43(37,38)39,35-27(36)42-28(4,5)6)15-13-21-9-11-23(17-24(21)31)44-26-16-22(30(32,33)34)10-12-25(26)41-18-40-7/h9-12,16-17H,8,13-15,18H2,1-7H3,(H,35,36)(H2,37,38,39)/t29-/m0/s1.
What are the key properties of [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid?
[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid has a molecular weight of 682.14 g/mol, XLogP of 8.96, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-en-2-yl]phosphonic acid is sourced from PubChem (CID 67287331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).