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

C55H62F6N4O10 — CID 160773438

IUPAC(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CC3)c(C(F)(F)F)c1)c2C.Cc1c(OCc2ccc(C3CC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H35F3N2O6.C25H27F3N2O4/c1-17-20-12-13-35(27(38)24(15-26(36)37)34(5)28(39)41-29(2,3)4)23(20)10-11-25(17)40-16-18-6-9-21(19-7-8-19)22(14-18)30(31,32)33;1-14-17-9-10-30(24(33)20(29-2)12-23(31)32)21(17)7-8-22(14)34-13-15-3-6-18(16-4-5-16)19(11-15)25(26,27)28/h6,9-11,14,19,24H,7-8,12-13,15-16H2,1-5H3,(H,36,37);3,6-8,11,16,20,29H,4-5,9-10,12-13H2,1-2H3,(H,31,32)/t24-;20-/m11/s1
InChIKeyRZPXPAHRQXMEMI-DWGMQXGPSA-N
MW1053.11 g/mol
LogP10.49
Rot. Bonds16

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

(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (PubChem CID 160773438) has the molecular formula C55H62F6N4O10 and a molecular weight of 1053.11 g/mol. Its IUPAC name is (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
PubChem CID160773438
Molecular FormulaC55H62F6N4O10
Molecular Weight1053.11 g/mol
Exact Mass1052.44
IUPAC Name(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CC3)c(C(F)(F)F)c1)c2C.Cc1c(OCc2ccc(C3CC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H35F3N2O6.C25H27F3N2O4/c1-17-20-12-13-35(27(38)24(15-26(36)37)34(5)28(39)41-29(2,3)4)23(20)10-11-25(17)40-16-18-6-9-21(19-7-8-19)22(14-18)30(31,32)33;1-14-17-9-10-30(24(33)20(29-2)12-23(31)32)21(17)7-8-22(14)34-13-15-3-6-18(16-4-5-16)19(11-15)25(26,27)28/h6,9-11,14,19,24H,7-8,12-13,15-16H2,1-5H3,(H,36,37);3,6-8,11,16,20,29H,4-5,9-10,12-13H2,1-2H3,(H,31,32)/t24-;20-/m11/s1
InChIKeyRZPXPAHRQXMEMI-DWGMQXGPSA-N
XLogP10.49
TPSA175.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.11
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-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-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (CID 160773438) is (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-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-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is CN[C@H](CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CC3)c(C(F)(F)F)c1)c2C.Cc1c(OCc2ccc(C3CC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The InChIKey is RZPXPAHRQXMEMI-DWGMQXGPSA-N. The full InChI is InChI=1S/C30H35F3N2O6.C25H27F3N2O4/c1-17-20-12-13-35(27(38)24(15-26(36)37)34(5)28(39)41-29(2,3)4)23(20)10-11-25(17)40-16-18-6-9-21(19-7-8-19)22(14-18)30(31,32)33;1-14-17-9-10-30(24(33)20(29-2)12-23(31)32)21(17)7-8-22(14)34-13-15-3-6-18(16-4-5-16)19(11-15)25(26,27)28/h6,9-11,14,19,24H,7-8,12-13,15-16H2,1-5H3,(H,36,37);3,6-8,11,16,20,29H,4-5,9-10,12-13H2,1-2H3,(H,31,32)/t24-;20-/m11/s1.
What are the key properties of (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1053.11 g/mol, XLogP of 10.49, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 160773438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).