(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

C31H37F3N2O6 — CID 58020541

IUPAC(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C31H37F3N2O6/c1-30(2,3)42-29(40)35(4)26(17-27(37)38)28(39)36-14-13-21-16-22(10-12-25(21)36)41-18-19-9-11-23(20-7-5-6-8-20)24(15-19)31(32,33)34/h9-12,15-16,20,26H,5-8,13-14,17-18H2,1-4H3,(H,37,38)/t26-/m1/s1
InChIKeyZJDCJTPJBKXBDL-AREMUKBSSA-N
MW590.64 g/mol
LogP6.54
Rot. Bonds8

About (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (PubChem CID 58020541) has the molecular formula C31H37F3N2O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
PubChem CID58020541
Molecular FormulaC31H37F3N2O6
Molecular Weight590.64 g/mol
Exact Mass590.26
IUPAC Name(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C31H37F3N2O6/c1-30(2,3)42-29(40)35(4)26(17-27(37)38)28(39)36-14-13-21-16-22(10-12-25(21)36)41-18-19-9-11-23(20-7-5-6-8-20)24(15-19)31(32,33)34/h9-12,15-16,20,26H,5-8,13-14,17-18H2,1-4H3,(H,37,38)/t26-/m1/s1
InChIKeyZJDCJTPJBKXBDL-AREMUKBSSA-N
XLogP6.54
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (CID 58020541) is (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is CN(C(=O)OC(C)(C)C)[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The InChIKey is ZJDCJTPJBKXBDL-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37F3N2O6/c1-30(2,3)42-29(40)35(4)26(17-27(37)38)28(39)36-14-13-21-16-22(10-12-25(21)36)41-18-19-9-11-23(20-7-5-6-8-20)24(15-19)31(32,33)34/h9-12,15-16,20,26H,5-8,13-14,17-18H2,1-4H3,(H,37,38)/t26-/m1/s1.
What are the key properties of (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid has a molecular weight of 590.64 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58020541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).