(2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid

C29H34F3N7O3 — CID 165121754

IUPAC(2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid
SMILESO=C(NC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H34F3N7O3/c30-29(31,32)20-8-10-22-23(14-20)35-17-36-26(22)38-24(28(41)42)15-34-27(40)19-5-2-12-39(16-19)13-3-6-21-9-7-18-4-1-11-33-25(18)37-21/h7-10,14,17,19,24H,1-6,11-13,15-16H2,(H,33,37)(H,34,40)(H,41,42)(H,35,36,38)/t19-,24+/m1/s1
InChIKeyPEZIUGPZEZTWRM-DVECYGJZSA-N
MW585.63 g/mol
LogP3.73
Rot. Bonds10

About (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid

(2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid (PubChem CID 165121754) has the molecular formula C29H34F3N7O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid
PubChem CID165121754
Molecular FormulaC29H34F3N7O3
Molecular Weight585.63 g/mol
Exact Mass585.27
IUPAC Name(2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid
SMILESO=C(NC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H34F3N7O3/c30-29(31,32)20-8-10-22-23(14-20)35-17-36-26(22)38-24(28(41)42)15-34-27(40)19-5-2-12-39(16-19)13-3-6-21-9-7-18-4-1-11-33-25(18)37-21/h7-10,14,17,19,24H,1-6,11-13,15-16H2,(H,33,37)(H,34,40)(H,41,42)(H,35,36,38)/t19-,24+/m1/s1
InChIKeyPEZIUGPZEZTWRM-DVECYGJZSA-N
XLogP3.73
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid with MolForge

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Related Compounds

2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174202625
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121460
(2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121853
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203183
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121365
(2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121857
(2R)-2-(quinazolin-4-ylamino)-3-[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]piperidin-3-yl]oxypropanoic acid
CID 165121716
(2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 174336825
(2S)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 174336826
2-naphthalen-1-yl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121397
(2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121711
(2R)-2-(4-fluoro-3-phenylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121391

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid (CID 165121754) is (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid is O=C(NC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid?
The InChIKey is PEZIUGPZEZTWRM-DVECYGJZSA-N. The full InChI is InChI=1S/C29H34F3N7O3/c30-29(31,32)20-8-10-22-23(14-20)35-17-36-26(22)38-24(28(41)42)15-34-27(40)19-5-2-12-39(16-19)13-3-6-21-9-7-18-4-1-11-33-25(18)37-21/h7-10,14,17,19,24H,1-6,11-13,15-16H2,(H,33,37)(H,34,40)(H,41,42)(H,35,36,38)/t19-,24+/m1/s1.
What are the key properties of (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid?
(2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid has a molecular weight of 585.63 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 165121754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).