ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate

C32H43ClN2O7 — CID 56675542

IUPACethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@H](O)c2ccccc2OC)CC1
InChIInChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-14-16-34(17-15-21)27(36)12-13-28(37)35(20-32(2,3)4)29-24(18-22(33)19-26(29)41-6)30(38)23-10-8-9-11-25(23)40-5/h8-11,18-19,21,30,38H,7,12-17,20H2,1-6H3/t30-/m1/s1
InChIKeyMLTCHORUVAYABY-SSEXGKCCSA-N
MW603.16 g/mol
LogP5.40
Rot. Bonds11

About ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate

ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate (PubChem CID 56675542) has the molecular formula C32H43ClN2O7 and a molecular weight of 603.16 g/mol. Its IUPAC name is ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate
PubChem CID56675542
Molecular FormulaC32H43ClN2O7
Molecular Weight603.16 g/mol
Exact Mass602.28
IUPAC Nameethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@H](O)c2ccccc2OC)CC1
InChIInChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-14-16-34(17-15-21)27(36)12-13-28(37)35(20-32(2,3)4)29-24(18-22(33)19-26(29)41-6)30(38)23-10-8-9-11-25(23)40-5/h8-11,18-19,21,30,38H,7,12-17,20H2,1-6H3/t30-/m1/s1
InChIKeyMLTCHORUVAYABY-SSEXGKCCSA-N
XLogP5.40
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 56672281
ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate
CID 53326299
(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 56661901
ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 53317678
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 1076344
ethyl 1-[1-[(2-methoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate;oxalic acid
CID 2903679
ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate
CID 42698996
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 110676268
ethyl 1-[3-[(2-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42700153

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate (CID 56675542) is ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@H](O)c2ccccc2OC)CC1.
What is the InChIKey of ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate?
The InChIKey is MLTCHORUVAYABY-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-14-16-34(17-15-21)27(36)12-13-28(37)35(20-32(2,3)4)29-24(18-22(33)19-26(29)41-6)30(38)23-10-8-9-11-25(23)40-5/h8-11,18-19,21,30,38H,7,12-17,20H2,1-6H3/t30-/m1/s1.
What are the key properties of ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate?
ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate has a molecular weight of 603.16 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 56675542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).