(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C28H32N4O4 — CID 146462579

IUPAC(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2cccnc2c1
InChIInChI=1S/C28H32N4O4/c33-27(21-7-6-19-3-1-12-29-25(19)17-21)32-24(28(34)35)11-14-36-23-15-18(16-23)5-9-22-10-8-20-4-2-13-30-26(20)31-22/h1,3,6-8,10,12,17-18,23-24H,2,4-5,9,11,13-16H2,(H,30,31)(H,32,33)(H,34,35)/t18?,23?,24-/m0/s1
InChIKeyGRERYRLTYRZQPT-WQMGSUCASA-N
MW488.59 g/mol
LogP3.99
Rot. Bonds10

About (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462579) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462579
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2cccnc2c1
InChIInChI=1S/C28H32N4O4/c33-27(21-7-6-19-3-1-12-29-25(19)17-21)32-24(28(34)35)11-14-36-23-15-18(16-23)5-9-22-10-8-20-4-2-13-30-26(20)31-22/h1,3,6-8,10,12,17-18,23-24H,2,4-5,9,11,13-16H2,(H,30,31)(H,32,33)(H,34,35)/t18?,23?,24-/m0/s1
InChIKeyGRERYRLTYRZQPT-WQMGSUCASA-N
XLogP3.99
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-methylindazole-6-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462712
(2S)-2-[(3-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462612
(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153475025
2-[(2-methylindazole-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462644
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
2-[(2-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462286
2-[(3-chloro-2-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462256
(2S)-2-[(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462300
(2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462126
(2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462331
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]butanoic acid
CID 146462626
(2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462579) is (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2cccnc2c1.
What is the InChIKey of (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is GRERYRLTYRZQPT-WQMGSUCASA-N. The full InChI is InChI=1S/C28H32N4O4/c33-27(21-7-6-19-3-1-12-29-25(19)17-21)32-24(28(34)35)11-14-36-23-15-18(16-23)5-9-22-10-8-20-4-2-13-30-26(20)31-22/h1,3,6-8,10,12,17-18,23-24H,2,4-5,9,11,13-16H2,(H,30,31)(H,32,33)(H,34,35)/t18?,23?,24-/m0/s1.
What are the key properties of (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 488.59 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).