2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C27H37N5O4 — CID 174336730

IUPAC2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESCNC/C=C(\Nc1ccccc1)C(=O)NC(CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C27H37N5O4/c1-28-17-14-23(30-21-9-3-2-4-10-21)26(33)32-24(27(34)35)15-19-36-18-6-5-11-22-13-12-20-8-7-16-29-25(20)31-22/h2-4,9-10,12-14,24,28,30H,5-8,11,15-19H2,1H3,(H,29,31)(H,32,33)(H,34,35)/b23-14-
InChIKeyYUONDTUQMJLPKW-UCQKPKSFSA-N
MW495.62 g/mol
LogP2.95
Rot. Bonds15

About 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 174336730) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
PubChem CID174336730
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESCNC/C=C(\Nc1ccccc1)C(=O)NC(CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C27H37N5O4/c1-28-17-14-23(30-21-9-3-2-4-10-21)26(33)32-24(27(34)35)15-19-36-18-6-5-11-22-13-12-20-8-7-16-29-25(20)31-22/h2-4,9-10,12-14,24,28,30H,5-8,11,15-19H2,1H3,(H,29,31)(H,32,33)(H,34,35)/b23-14-
InChIKeyYUONDTUQMJLPKW-UCQKPKSFSA-N
XLogP2.95
TPSA124.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid with MolForge

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Related Compounds

2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462788
(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462629
N-[2-hydroxy-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]acetamide
CID 174333314
2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833006
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196
2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171832947
(2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 162483569
2-formamido-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid;2-methyl-6-(1-methylcyclopropyl)pyridine
CID 171833068
(2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833120
2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833094
2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833257
(2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171832890

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The IUPAC name of 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 174336730) is 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.
What is the SMILES notation for 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The canonical SMILES for 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is CNC/C=C(\Nc1ccccc1)C(=O)NC(CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The InChIKey is YUONDTUQMJLPKW-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-28-17-14-23(30-21-9-3-2-4-10-21)26(33)32-24(27(34)35)15-19-36-18-6-5-11-22-13-12-20-8-7-16-29-25(20)31-22/h2-4,9-10,12-14,24,28,30H,5-8,11,15-19H2,1H3,(H,29,31)(H,32,33)(H,34,35)/b23-14-.
What are the key properties of 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 495.62 g/mol, XLogP of 2.95, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 174336730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).