(2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C36H37ClN4O6 — CID 148838896

IUPAC(2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOC(OC)c1ccc(C(=O)Cc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2Cl)nc1
InChIInChI=1S/C36H37ClN4O6/c1-22-26(27-10-6-8-24(33(27)37)18-32(42)29-16-14-25(20-39-29)36(46-2)47-3)9-7-11-28(22)40-34(43)30-15-13-23(19-38-30)21-41-17-5-4-12-31(41)35(44)45/h6-11,13-16,19-20,31,36H,4-5,12,17-18,21H2,1-3H3,(H,40,43)(H,44,45)/t31-/m0/s1
InChIKeyOVDLWFAFGKTYKC-HKBQPEDESA-N
MW657.17 g/mol
LogP6.51
Rot. Bonds12

About (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 148838896) has the molecular formula C36H37ClN4O6 and a molecular weight of 657.17 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID148838896
Molecular FormulaC36H37ClN4O6
Molecular Weight657.17 g/mol
Exact Mass656.24
IUPAC Name(2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOC(OC)c1ccc(C(=O)Cc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2Cl)nc1
InChIInChI=1S/C36H37ClN4O6/c1-22-26(27-10-6-8-24(33(27)37)18-32(42)29-16-14-25(20-39-29)36(46-2)47-3)9-7-11-28(22)40-34(43)30-15-13-23(19-38-30)21-41-17-5-4-12-31(41)35(44)45/h6-11,13-16,19-20,31,36H,4-5,12,17-18,21H2,1-3H3,(H,40,43)(H,44,45)/t31-/m0/s1
InChIKeyOVDLWFAFGKTYKC-HKBQPEDESA-N
XLogP6.51
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

US9738655, Example 324
CID 117602159
US11465981, Example 12
CID 135146310
US11465981, Example 13
CID 135146311
US11465981, Example 7
CID 135146335
US11465981, Example 2
CID 135163504
4-[[2-[4-(3-chloro-2-fluorophenyl)pyridine-2-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 117601920
tert-butyl 4-[[2-[4-(3-chloro-2-fluorophenyl)pyridine-2-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 141715847
N-[2-chloro-3-[3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-5-[(3,3-difluoropiperidin-1-yl)methyl]pyridine-2-carboxamide
CID 176092008
N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 170696927
N-[3-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 170696980
1-[[6-[[3-[2-Chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 135146312
N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide
CID 135146313

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 148838896) is (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is COC(OC)c1ccc(C(=O)Cc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2Cl)nc1.
What is the InChIKey of (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is OVDLWFAFGKTYKC-HKBQPEDESA-N. The full InChI is InChI=1S/C36H37ClN4O6/c1-22-26(27-10-6-8-24(33(27)37)18-32(42)29-16-14-25(20-39-29)36(46-2)47-3)9-7-11-28(22)40-34(43)30-15-13-23(19-38-30)21-41-17-5-4-12-31(41)35(44)45/h6-11,13-16,19-20,31,36H,4-5,12,17-18,21H2,1-3H3,(H,40,43)(H,44,45)/t31-/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 657.17 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[3-[2-chloro-3-[2-[5-(dimethoxymethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 148838896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).