methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate

C29H33ClN2O5 — CID 54519829

IUPACmethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1c1ccccc1Cl
InChIInChI=1S/C29H33ClN2O5/c1-17-23(25(20-14-10-11-15-21(20)30)24(18(2)31-17)28(35)36-6)26(33)32-22(27(34)37-29(3,4)5)16-19-12-8-7-9-13-19/h7-15,22,24-25H,16H2,1-6H3,(H,32,33)/t22-,24?,25?/m0/s1
InChIKeyYOZMHIDIEJRXCA-BSSNWTCHSA-N
MW525.05 g/mol
LogP5.03
Rot. Bonds7

About methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate

methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate (PubChem CID 54519829) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate
PubChem CID54519829
Molecular FormulaC29H33ClN2O5
Molecular Weight525.05 g/mol
Exact Mass524.21
IUPAC Namemethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1c1ccccc1Cl
InChIInChI=1S/C29H33ClN2O5/c1-17-23(25(20-14-10-11-15-21(20)30)24(18(2)31-17)28(35)36-6)26(33)32-22(27(34)37-29(3,4)5)16-19-12-8-7-9-13-19/h7-15,22,24-25H,16H2,1-6H3,(H,32,33)/t22-,24?,25?/m0/s1
InChIKeyYOZMHIDIEJRXCA-BSSNWTCHSA-N
XLogP5.03
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54211842
methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 54372271
ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate
CID 54163347
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate (CID 54519829) is methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate?
The InChIKey is YOZMHIDIEJRXCA-BSSNWTCHSA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-17-23(25(20-14-10-11-15-21(20)30)24(18(2)31-17)28(35)36-6)26(33)32-22(27(34)37-29(3,4)5)16-19-12-8-7-9-13-19/h7-15,22,24-25H,16H2,1-6H3,(H,32,33)/t22-,24?,25?/m0/s1.
What are the key properties of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate has a molecular weight of 525.05 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54519829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).