(2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid

C25H31N5O4 — CID 175201136

IUPAC(2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid
SMILESCn1ncc2c(C(=O)N[C@@H](CCCCOCCc3ccc4c(n3)CCCN4)C(=O)O)cccc21
InChIInChI=1S/C25H31N5O4/c1-30-23-9-4-6-18(19(23)16-27-30)24(31)29-22(25(32)33)7-2-3-14-34-15-12-17-10-11-20-21(28-17)8-5-13-26-20/h4,6,9-11,16,22,26H,2-3,5,7-8,12-15H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyXHVRKPOVOJEGIR-QFIPXVFZSA-N
MW465.55 g/mol
LogP2.94
Rot. Bonds11

About (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid

(2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid (PubChem CID 175201136) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid
PubChem CID175201136
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name(2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid
SMILESCn1ncc2c(C(=O)N[C@@H](CCCCOCCc3ccc4c(n3)CCCN4)C(=O)O)cccc21
InChIInChI=1S/C25H31N5O4/c1-30-23-9-4-6-18(19(23)16-27-30)24(31)29-22(25(32)33)7-2-3-14-34-15-12-17-10-11-20-21(28-17)8-5-13-26-20/h4,6,9-11,16,22,26H,2-3,5,7-8,12-15H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyXHVRKPOVOJEGIR-QFIPXVFZSA-N
XLogP2.94
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]hexanoic acid
CID 146462298
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid
CID 175194563
2-[(1-propan-2-ylindazole-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 154948283
2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid
CID 146462785
(2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
CID 157333777
(2S)-2-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)pentanoic acid
CID 103869747
2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175332192
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
2-(2-ethylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
CID 174983628
N-[(2S)-5-amino-1-oxo-1-[[(2R)-2-(2H-tetrazol-5-yl)cyclopentyl]amino]pentan-2-yl]-1-methylindazole-4-carboxamide
CID 145488359
1-methyl-N-[(2S)-1-oxo-1-[[(1S,2R)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopentyl]amino]hexan-2-yl]indazole-4-carboxamide
CID 59453971
(2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid?
The IUPAC name of (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid (CID 175201136) is (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid?
The canonical SMILES for (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid is Cn1ncc2c(C(=O)N[C@@H](CCCCOCCc3ccc4c(n3)CCCN4)C(=O)O)cccc21.
What is the InChIKey of (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid?
The InChIKey is XHVRKPOVOJEGIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-30-23-9-4-6-18(19(23)16-27-30)24(31)29-22(25(32)33)7-2-3-14-34-15-12-17-10-11-20-21(28-17)8-5-13-26-20/h4,6,9-11,16,22,26H,2-3,5,7-8,12-15H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid?
(2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid has a molecular weight of 465.55 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid is sourced from PubChem (CID 175201136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).