(3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C32H39F3N4O6 — CID 67331288

IUPAC(3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C32H39F3N4O6/c1-20(2)39(23-11-8-13-37(18-23)30(43)44)27(40)24-16-26-22(15-25(24)32(33,34)35)17-31(3,4)28(41)38(26)14-12-36-29(42)45-19-21-9-6-5-7-10-21/h5-7,9-10,15-16,20,23H,8,11-14,17-19H2,1-4H3,(H,36,42)(H,43,44)/t23-/m1/s1
InChIKeyLTPPYAYVTQIGBZ-HSZRJFAPSA-N
MW632.68 g/mol
LogP5.54
Rot. Bonds8

About (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331288) has the molecular formula C32H39F3N4O6 and a molecular weight of 632.68 g/mol. Its IUPAC name is (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67331288
Molecular FormulaC32H39F3N4O6
Molecular Weight632.68 g/mol
Exact Mass632.28
IUPAC Name(3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C32H39F3N4O6/c1-20(2)39(23-11-8-13-37(18-23)30(43)44)27(40)24-16-26-22(15-25(24)32(33,34)35)17-31(3,4)28(41)38(26)14-12-36-29(42)45-19-21-9-6-5-7-10-21/h5-7,9-10,15-16,20,23H,8,11-14,17-19H2,1-4H3,(H,36,42)(H,43,44)/t23-/m1/s1
InChIKeyLTPPYAYVTQIGBZ-HSZRJFAPSA-N
XLogP5.54
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331288) is (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is LTPPYAYVTQIGBZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H39F3N4O6/c1-20(2)39(23-11-8-13-37(18-23)30(43)44)27(40)24-16-26-22(15-25(24)32(33,34)35)17-31(3,4)28(41)38(26)14-12-36-29(42)45-19-21-9-6-5-7-10-21/h5-7,9-10,15-16,20,23H,8,11-14,17-19H2,1-4H3,(H,36,42)(H,43,44)/t23-/m1/s1.
What are the key properties of (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 632.68 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).