(3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid

C27H38F3N5O4S — CID 135153572

IUPAC(3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38F3N5O4S/c1-16(2)15-35(19-9-11-34(12-10-19)25(38)39-26(4,5)6)21-8-7-18(17(3)13-22(36)37)14-20(21)31-24-32-23(33-40-24)27(28,29)30/h7-8,14,16-17,19H,9-13,15H2,1-6H3,(H,36,37)(H,31,32,33)/t17-/m1/s1
InChIKeyZDWOLVIJCPDKEK-QGZVFWFLSA-N
MW585.69 g/mol
LogP6.74
Rot. Bonds9

About (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid

(3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (PubChem CID 135153572) has the molecular formula C27H38F3N5O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
PubChem CID135153572
Molecular FormulaC27H38F3N5O4S
Molecular Weight585.69 g/mol
Exact Mass585.26
IUPAC Name(3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38F3N5O4S/c1-16(2)15-35(19-9-11-34(12-10-19)25(38)39-26(4,5)6)21-8-7-18(17(3)13-22(36)37)14-20(21)31-24-32-23(33-40-24)27(28,29)30/h7-8,14,16-17,19H,9-13,15H2,1-6H3,(H,36,37)(H,31,32,33)/t17-/m1/s1
InChIKeyZDWOLVIJCPDKEK-QGZVFWFLSA-N
XLogP6.74
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (CID 135153572) is (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
The InChIKey is ZDWOLVIJCPDKEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H38F3N5O4S/c1-16(2)15-35(19-9-11-34(12-10-19)25(38)39-26(4,5)6)21-8-7-18(17(3)13-22(36)37)14-20(21)31-24-32-23(33-40-24)27(28,29)30/h7-8,14,16-17,19H,9-13,15H2,1-6H3,(H,36,37)(H,31,32,33)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
(3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid has a molecular weight of 585.69 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 135153572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).