3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid

C30H29N3O6S — CID 67745389

IUPAC3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid
SMILESCOc1cc(C(=O)C(Sc2ccccc2)C(=O)O)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21
InChIInChI=1S/C30H29N3O6S/c1-38-26-15-19(27(34)28(29(35)36)40-24-9-3-2-4-10-24)11-12-21(26)18-33-25-16-22(14-13-20(25)17-31-33)32-30(37)39-23-7-5-6-8-23/h2-4,9-17,23,28H,5-8,18H2,1H3,(H,32,37)(H,35,36)
InChIKeySDOPGLYUXZGLFT-UHFFFAOYSA-N
MW559.64 g/mol
LogP6.01
Rot. Bonds10

About 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid

3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid (PubChem CID 67745389) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid
PubChem CID67745389
Molecular FormulaC30H29N3O6S
Molecular Weight559.64 g/mol
Exact Mass559.18
IUPAC Name3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid
SMILESCOc1cc(C(=O)C(Sc2ccccc2)C(=O)O)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21
InChIInChI=1S/C30H29N3O6S/c1-38-26-15-19(27(34)28(29(35)36)40-24-9-3-2-4-10-24)11-12-21(26)18-33-25-16-22(14-13-20(25)17-31-33)32-30(37)39-23-7-5-6-8-23/h2-4,9-17,23,28H,5-8,18H2,1H3,(H,32,37)(H,35,36)
InChIKeySDOPGLYUXZGLFT-UHFFFAOYSA-N
XLogP6.01
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid with MolForge

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Related Compounds

methyl 2-(benzenesulfonyl)-3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxopropanoate
CID 14753018
butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate
CID 14753015
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
N-[1-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methyl]indazol-6-yl]-2-phenylbutanamide
CID 67859431
4-[[5-(cyclopentyloxycarbonylamino)-1-(dimethylcarbamoyl)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 54523791
diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
CID 86743327
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
sodium;cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;hydride
CID 173138650
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methoxy]phenyl]carbamate
CID 14763140
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365903

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid?
The IUPAC name of 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid (CID 67745389) is 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid?
The canonical SMILES for 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid is COc1cc(C(=O)C(Sc2ccccc2)C(=O)O)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21.
What is the InChIKey of 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid?
The InChIKey is SDOPGLYUXZGLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-38-26-15-19(27(34)28(29(35)36)40-24-9-3-2-4-10-24)11-12-21(26)18-33-25-16-22(14-13-20(25)17-31-33)32-30(37)39-23-7-5-6-8-23/h2-4,9-17,23,28H,5-8,18H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid?
3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid has a molecular weight of 559.64 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(cyclopentyloxycarbonylamino)indazol-1-yl]methyl]-3-methoxyphenyl]-3-oxo-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 67745389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).