(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

C28H29N5O4 — CID 134394611

IUPAC(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C28H29N5O4/c34-27(20-7-8-21-17-30-33-24(21)16-20)32-25(28(35)36)15-18-5-11-23(12-6-18)37-14-2-4-22-10-9-19-3-1-13-29-26(19)31-22/h5-12,16-17,25H,1-4,13-15H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1
InChIKeyCUCWEJXOBJEBQM-VWLOTQADSA-N
MW499.57 g/mol
LogP3.75
Rot. Bonds10

About (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 134394611) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
PubChem CID134394611
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C28H29N5O4/c34-27(20-7-8-21-17-30-33-24(21)16-20)32-25(28(35)36)15-18-5-11-23(12-6-18)37-14-2-4-22-10-9-19-3-1-13-29-26(19)31-22/h5-12,16-17,25H,1-4,13-15H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1
InChIKeyCUCWEJXOBJEBQM-VWLOTQADSA-N
XLogP3.75
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 158705425
(2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 153467965
(2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane
CID 158201261
(2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 134394377
(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 158673691
(2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane
CID 159586372
(2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid
CID 143591535
7-[2-(1H-indazol-5-yloxy)ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 134498323
(2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 157423918
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
CID 68975180
(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462579
2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 159471865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (CID 134394611) is (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1ccc2cn[nH]c2c1.
What is the InChIKey of (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The InChIKey is CUCWEJXOBJEBQM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N5O4/c34-27(20-7-8-21-17-30-33-24(21)16-20)32-25(28(35)36)15-18-5-11-23(12-6-18)37-14-2-4-22-10-9-19-3-1-13-29-26(19)31-22/h5-12,16-17,25H,1-4,13-15H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36)/t25-/m0/s1.
What are the key properties of (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 499.57 g/mol, XLogP of 3.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 134394611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).