(2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid

C27H38N4O3 — CID 174340386

IUPAC(2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid
SMILESC=C(/C=C\C=C/C)[C@@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C27H38N4O3/c1-3-4-5-9-20(2)24(27(33)34)18-29-26(32)22-11-7-16-31(19-22)17-8-12-23-14-13-21-10-6-15-28-25(21)30-23/h3-5,9,13-14,22,24H,2,6-8,10-12,15-19H2,1H3,(H,28,30)(H,29,32)(H,33,34)/b4-3-,9-5-/t22-,24-/m1/s1
InChIKeyQNKJSMHHDXHDOY-WRANVFSRSA-N
MW466.63 g/mol
LogP3.59
Rot. Bonds11

About (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid

(2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid (PubChem CID 174340386) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid.

Molecular Properties

Compound Name(2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid
PubChem CID174340386
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name(2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid
SMILESC=C(/C=C\C=C/C)[C@@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C27H38N4O3/c1-3-4-5-9-20(2)24(27(33)34)18-29-26(32)22-11-7-16-31(19-22)17-8-12-23-14-13-21-10-6-15-28-25(21)30-23/h3-5,9,13-14,22,24H,2,6-8,10-12,15-19H2,1H3,(H,28,30)(H,29,32)(H,33,34)/b4-3-,9-5-/t22-,24-/m1/s1
InChIKeyQNKJSMHHDXHDOY-WRANVFSRSA-N
XLogP3.59
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid with MolForge

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Related Compounds

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
(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
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
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
(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
(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
2-[[(1R,2R)-2-(3-methoxypyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203401
2-[[(1R,2R)-2-[(3S)-3-methoxypyrrolidine-1-carbonyl]cyclohexanecarbonyl]amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203399
(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
(2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121854

Frequently Asked Questions

What is the IUPAC name of (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid?
The IUPAC name of (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid (CID 174340386) is (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid.
What is the SMILES notation for (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid?
The canonical SMILES for (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid is C=C(/C=C\C=C/C)[C@@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid?
The InChIKey is QNKJSMHHDXHDOY-WRANVFSRSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-3-4-5-9-20(2)24(27(33)34)18-29-26(32)22-11-7-16-31(19-22)17-8-12-23-14-13-21-10-6-15-28-25(21)30-23/h3-5,9,13-14,22,24H,2,6-8,10-12,15-19H2,1H3,(H,28,30)(H,29,32)(H,33,34)/b4-3-,9-5-/t22-,24-/m1/s1.
What are the key properties of (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid?
(2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid has a molecular weight of 466.63 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid is sourced from PubChem (CID 174340386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).