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

C30H42ClF3NO7PS — CID 67287102

IUPAC[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid
SMILESCCC[C@](CCc1ccc(Sc2cc(C(F)(F)F)ccc2OCOC)cc1Cl)(CC(C)(C)P(=O)(O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H42ClF3NO7PS/c1-8-14-29(18-28(5,6)43(37,38)39,35-26(36)42-27(2,3)4)15-13-20-9-11-22(17-23(20)31)44-25-16-21(30(32,33)34)10-12-24(25)41-19-40-7/h9-12,16-17H,8,13-15,18-19H2,1-7H3,(H,35,36)(H2,37,38,39)/t29-/m0/s1
InChIKeyRCXSSCUCLYEUIE-LJAQVGFWSA-N
MW684.15 g/mol
LogP8.84
Rot. Bonds14

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

[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid (PubChem CID 67287102) has the molecular formula C30H42ClF3NO7PS and a molecular weight of 684.15 g/mol. Its IUPAC name is [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid
PubChem CID67287102
Molecular FormulaC30H42ClF3NO7PS
Molecular Weight684.15 g/mol
Exact Mass683.21
IUPAC Name[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid
SMILESCCC[C@](CCc1ccc(Sc2cc(C(F)(F)F)ccc2OCOC)cc1Cl)(CC(C)(C)P(=O)(O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H42ClF3NO7PS/c1-8-14-29(18-28(5,6)43(37,38)39,35-26(36)42-27(2,3)4)15-13-20-9-11-22(17-23(20)31)44-25-16-21(30(32,33)34)10-12-24(25)41-19-40-7/h9-12,16-17H,8,13-15,18-19H2,1-7H3,(H,35,36)(H2,37,38,39)/t29-/m0/s1
InChIKeyRCXSSCUCLYEUIE-LJAQVGFWSA-N
XLogP8.84
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.15
LogP ≤ 58.84
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'}

Analyze [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid?
The IUPAC name of [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid (CID 67287102) is [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid.
What is the SMILES notation for [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid?
The canonical SMILES for [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid is CCC[C@](CCc1ccc(Sc2cc(C(F)(F)F)ccc2OCOC)cc1Cl)(CC(C)(C)P(=O)(O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid?
The InChIKey is RCXSSCUCLYEUIE-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H42ClF3NO7PS/c1-8-14-29(18-28(5,6)43(37,38)39,35-26(36)42-27(2,3)4)15-13-20-9-11-22(17-23(20)31)44-25-16-21(30(32,33)34)10-12-24(25)41-19-40-7/h9-12,16-17H,8,13-15,18-19H2,1-7H3,(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]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid?
[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid has a molecular weight of 684.15 g/mol, XLogP of 8.84, 14 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]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid is sourced from PubChem (CID 67287102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).