4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C24H37N3O5 — CID 68783294

IUPAC4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOCCCn1ncc2ccc(CC(CC(NC(=O)OC(C)(C)C)C(=O)O)C(C)C)cc21
InChIInChI=1S/C24H37N3O5/c1-16(2)19(14-20(22(28)29)26-23(30)32-24(3,4)5)12-17-8-9-18-15-25-27(21(18)13-17)10-7-11-31-6/h8-9,13,15-16,19-20H,7,10-12,14H2,1-6H3,(H,26,30)(H,28,29)
InChIKeyGFQNMKLIRLUOJI-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.26
Rot. Bonds11

About 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 68783294) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID68783294
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Name4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOCCCn1ncc2ccc(CC(CC(NC(=O)OC(C)(C)C)C(=O)O)C(C)C)cc21
InChIInChI=1S/C24H37N3O5/c1-16(2)19(14-20(22(28)29)26-23(30)32-24(3,4)5)12-17-8-9-18-15-25-27(21(18)13-17)10-7-11-31-6/h8-9,13,15-16,19-20H,7,10-12,14H2,1-6H3,(H,26,30)(H,28,29)
InChIKeyGFQNMKLIRLUOJI-UHFFFAOYSA-N
XLogP4.26
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 59630986
[(3R,5S,6R,8S)-6-hydroxy-8-(hydroxymethyl)-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamic acid
CID 68786751
(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
CID 66821707
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
4-[tert-butyl(dimethyl)silyl]oxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoic acid
CID 68777529
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-5-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
CID 24850480
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2-propan-2-ylnonanamide
CID 143562492
(2S,4S)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid;(2R,4R)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 159628111
[(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid
CID 68774150
tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 69175619
4-benzyl-3-[2-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 68786320

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 68783294) is 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is COCCCn1ncc2ccc(CC(CC(NC(=O)OC(C)(C)C)C(=O)O)C(C)C)cc21.
What is the InChIKey of 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is GFQNMKLIRLUOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-16(2)19(14-20(22(28)29)26-23(30)32-24(3,4)5)12-17-8-9-18-15-25-27(21(18)13-17)10-7-11-31-6/h8-9,13,15-16,19-20H,7,10-12,14H2,1-6H3,(H,26,30)(H,28,29).
What are the key properties of 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 447.58 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 68783294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).