(2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C28H30F3N3O9S2 — CID 69462989

IUPAC(2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCOCCN(C)C(=O)c1ccc([C@]2(CCCOC(C)=O)CC2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)O)cc1
InChIInChI=1S/C28H30F3N3O9S2/c1-17(35)42-13-4-11-26(19-7-5-18(6-8-19)24(36)34(2)12-14-41-3)16-27(26,25(37)38)33-45(39,40)23-10-9-21(44-23)20-15-22(43-32-20)28(29,30)31/h5-10,15,33H,4,11-14,16H2,1-3H3,(H,37,38)/t26-,27?/m0/s1
InChIKeyZVSRSFYVDSCBFZ-QBHOUYDASA-N
MW673.69 g/mol
LogP3.93
Rot. Bonds14

About (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

(2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 69462989) has the molecular formula C28H30F3N3O9S2 and a molecular weight of 673.69 g/mol. Its IUPAC name is (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID69462989
Molecular FormulaC28H30F3N3O9S2
Molecular Weight673.69 g/mol
Exact Mass673.14
IUPAC Name(2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCOCCN(C)C(=O)c1ccc([C@]2(CCCOC(C)=O)CC2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)O)cc1
InChIInChI=1S/C28H30F3N3O9S2/c1-17(35)42-13-4-11-26(19-7-5-18(6-8-19)24(36)34(2)12-14-41-3)16-27(26,25(37)38)33-45(39,40)23-10-9-21(44-23)20-15-22(43-32-20)28(29,30)31/h5-10,15,33H,4,11-14,16H2,1-3H3,(H,37,38)/t26-,27?/m0/s1
InChIKeyZVSRSFYVDSCBFZ-QBHOUYDASA-N
XLogP3.93
TPSA165.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.69
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 69462989) is (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is COCCN(C)C(=O)c1ccc([C@]2(CCCOC(C)=O)CC2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is ZVSRSFYVDSCBFZ-QBHOUYDASA-N. The full InChI is InChI=1S/C28H30F3N3O9S2/c1-17(35)42-13-4-11-26(19-7-5-18(6-8-19)24(36)34(2)12-14-41-3)16-27(26,25(37)38)33-45(39,40)23-10-9-21(44-23)20-15-22(43-32-20)28(29,30)31/h5-10,15,33H,4,11-14,16H2,1-3H3,(H,37,38)/t26-,27?/m0/s1.
What are the key properties of (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
(2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 673.69 g/mol, XLogP of 3.93, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetyloxypropyl)-2-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69462989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).