3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid

C32H40F3N3O6 — CID 11950796

IUPAC3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)NCC(O)C(=O)O)ccc32)CC1
InChIInChI=1S/C32H40F3N3O6/c1-31(2,3)21-8-12-23(13-9-21)38(30(43)37-22-10-14-24(15-11-22)44-32(33,34)35)26-6-4-5-19-17-20(7-16-25(19)26)28(40)36-18-27(39)29(41)42/h7,10-11,14-17,21,23,26-27,39H,4-6,8-9,12-13,18H2,1-3H3,(H,36,40)(H,37,43)(H,41,42)
InChIKeyGPMFVRCHPJCCOC-UHFFFAOYSA-N
MW619.68 g/mol
LogP6.28
Rot. Bonds8

About 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid

3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid (PubChem CID 11950796) has the molecular formula C32H40F3N3O6 and a molecular weight of 619.68 g/mol. Its IUPAC name is 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid
PubChem CID11950796
Molecular FormulaC32H40F3N3O6
Molecular Weight619.68 g/mol
Exact Mass619.29
IUPAC Name3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)NCC(O)C(=O)O)ccc32)CC1
InChIInChI=1S/C32H40F3N3O6/c1-31(2,3)21-8-12-23(13-9-21)38(30(43)37-22-10-14-24(15-11-22)44-32(33,34)35)26-6-4-5-19-17-20(7-16-25(19)26)28(40)36-18-27(39)29(41)42/h7,10-11,14-17,21,23,26-27,39H,4-6,8-9,12-13,18H2,1-3H3,(H,36,40)(H,37,43)(H,41,42)
InChIKeyGPMFVRCHPJCCOC-UHFFFAOYSA-N
XLogP6.28
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
CID 11952036
3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10099883
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062517
(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062624
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311113
3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20584971
(2S)-3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-hydroxypropanoic acid
CID 107833491
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062563
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane
CID 158814604
[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate
CID 139936900
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid (CID 11950796) is 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid is CC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)NCC(O)C(=O)O)ccc32)CC1.
What is the InChIKey of 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid?
The InChIKey is GPMFVRCHPJCCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O6/c1-31(2,3)21-8-12-23(13-9-21)38(30(43)37-22-10-14-24(15-11-22)44-32(33,34)35)26-6-4-5-19-17-20(7-16-25(19)26)28(40)36-18-27(39)29(41)42/h7,10-11,14-17,21,23,26-27,39H,4-6,8-9,12-13,18H2,1-3H3,(H,36,40)(H,37,43)(H,41,42).
What are the key properties of 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid?
3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid has a molecular weight of 619.68 g/mol, XLogP of 6.28, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 11950796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).