[1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid

C25H28N4O5S — CID 174637347

IUPAC[1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid
SMILESO=C(OCc1ccccc1)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(CS(=O)O)c2)nc1
InChIInChI=1S/C25H28N4O5S/c30-24(22(12-18-6-4-5-7-18)29-14-21(27-17-29)16-35(32)33)28-23-11-10-20(13-26-23)25(31)34-15-19-8-2-1-3-9-19/h1-3,8-11,13-14,17-18,22H,4-7,12,15-16H2,(H,32,33)(H,26,28,30)/t22-/m0/s1
InChIKeyOKTMJVXSQKOBGZ-QFIPXVFZSA-N
MW496.59 g/mol
LogP4.12
Rot. Bonds10

About [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid

[1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid (PubChem CID 174637347) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid
PubChem CID174637347
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid
SMILESO=C(OCc1ccccc1)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(CS(=O)O)c2)nc1
InChIInChI=1S/C25H28N4O5S/c30-24(22(12-18-6-4-5-7-18)29-14-21(27-17-29)16-35(32)33)28-23-11-10-20(13-26-23)25(31)34-15-19-8-2-1-3-9-19/h1-3,8-11,13-14,17-18,22H,4-7,12,15-16H2,(H,32,33)(H,26,28,30)/t22-/m0/s1
InChIKeyOKTMJVXSQKOBGZ-QFIPXVFZSA-N
XLogP4.12
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382331
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
6-[[3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxamide
CID 57461512
6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-2-methylpyridine-3-carboxylic acid
CID 71080363
methyl 6-[[3-cyclohexyl-2-(4-methylidenepyrido[4,3-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 67490286
2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid
CID 23110112
(2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide
CID 67313972
(2S)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanamide
CID 44628875
(2S)-3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanamide
CID 44629218
benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
CID 134414344
3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[5-(morpholine-4-carbonyl)-2-pyridinyl]propanamide
CID 57461528

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid?
The IUPAC name of [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid (CID 174637347) is [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid.
What is the SMILES notation for [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid?
The canonical SMILES for [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid is O=C(OCc1ccccc1)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(CS(=O)O)c2)nc1.
What is the InChIKey of [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid?
The InChIKey is OKTMJVXSQKOBGZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O5S/c30-24(22(12-18-6-4-5-7-18)29-14-21(27-17-29)16-35(32)33)28-23-11-10-20(13-26-23)25(31)34-15-19-8-2-1-3-9-19/h1-3,8-11,13-14,17-18,22H,4-7,12,15-16H2,(H,32,33)(H,26,28,30)/t22-/m0/s1.
What are the key properties of [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid?
[1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid has a molecular weight of 496.59 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-3-cyclopentyl-1-oxo-1-[(5-phenylmethoxycarbonyl-2-pyridinyl)amino]propan-2-yl]imidazol-4-yl]methanesulfinic acid is sourced from PubChem (CID 174637347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).