[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid

C22H26N2O5S — CID 174382331

IUPAC[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(CS(=O)O)cc2)nc1
InChIInChI=1S/C22H26N2O5S/c1-29-22(26)18-10-11-20(23-13-18)24-21(25)19(12-15-4-2-3-5-15)17-8-6-16(7-9-17)14-30(27)28/h6-11,13,15,19H,2-5,12,14H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyTYAWTYIQIQOHHY-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.89
Rot. Bonds8

About [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid

[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid (PubChem CID 174382331) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid
PubChem CID174382331
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(CS(=O)O)cc2)nc1
InChIInChI=1S/C22H26N2O5S/c1-29-22(26)18-10-11-20(23-13-18)24-21(25)19(12-15-4-2-3-5-15)17-8-6-16(7-9-17)14-30(27)28/h6-11,13,15,19H,2-5,12,14H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyTYAWTYIQIQOHHY-UHFFFAOYSA-N
XLogP3.89
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid with MolForge

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Related Compounds

methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate
CID 67483378
6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylic acid
CID 10274300
(2R)-3-cyclopentyl-2-[4-(sulfinomethyl)phenyl]propanoic acid
CID 174406760
methyl 4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]benzoate
CID 20707097
[1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid
CID 174637347
[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382058
(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264
6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid
CID 174556497
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
CID 23394564
methyl 6-(cyclopentylamino)pyridine-3-carboxylate
CID 154654018
2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
CID 142905786
[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174372074

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid (CID 174382331) is [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid is COC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(CS(=O)O)cc2)nc1.
What is the InChIKey of [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid?
The InChIKey is TYAWTYIQIQOHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-29-22(26)18-10-11-20(23-13-18)24-21(25)19(12-15-4-2-3-5-15)17-8-6-16(7-9-17)14-30(27)28/h6-11,13,15,19H,2-5,12,14H2,1H3,(H,27,28)(H,23,24,25).
What are the key properties of [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid?
[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid has a molecular weight of 430.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174382331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).