3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid

C32H32F9N5O4 — CID 11600151

IUPAC3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)CCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C32H32F9N5O4/c1-4-22-14-26(24-13-19(30(33,34)35)6-7-25(24)46(22)29(49)50-5-2)45(28-42-15-23(16-43-28)44(3)9-8-27(47)48)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h6-7,10-13,15-16,22,26H,4-5,8-9,14,17H2,1-3H3,(H,47,48)/t22-,26+/m1/s1
InChIKeyCBIWMPXGUJYAIG-GJZUVCINSA-N
MW721.62 g/mol
LogP8.34
Rot. Bonds10

About 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid

3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid (PubChem CID 11600151) has the molecular formula C32H32F9N5O4 and a molecular weight of 721.62 g/mol. Its IUPAC name is 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid
PubChem CID11600151
Molecular FormulaC32H32F9N5O4
Molecular Weight721.62 g/mol
Exact Mass721.23
IUPAC Name3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)CCC(=O)O)cn2)C[C@H]1CC
InChIInChI=1S/C32H32F9N5O4/c1-4-22-14-26(24-13-19(30(33,34)35)6-7-25(24)46(22)29(49)50-5-2)45(28-42-15-23(16-43-28)44(3)9-8-27(47)48)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h6-7,10-13,15-16,22,26H,4-5,8-9,14,17H2,1-3H3,(H,47,48)/t22-,26+/m1/s1
InChIKeyCBIWMPXGUJYAIG-GJZUVCINSA-N
XLogP8.34
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.62
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid (CID 11600151) is 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)CCC(=O)O)cn2)C[C@H]1CC.
What is the InChIKey of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid?
The InChIKey is CBIWMPXGUJYAIG-GJZUVCINSA-N. The full InChI is InChI=1S/C32H32F9N5O4/c1-4-22-14-26(24-13-19(30(33,34)35)6-7-25(24)46(22)29(49)50-5-2)45(28-42-15-23(16-43-28)44(3)9-8-27(47)48)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h6-7,10-13,15-16,22,26H,4-5,8-9,14,17H2,1-3H3,(H,47,48)/t22-,26+/m1/s1.
What are the key properties of 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid?
3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid has a molecular weight of 721.62 g/mol, XLogP of 8.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]-methylamino]propanoic acid is sourced from PubChem (CID 11600151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).