ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate

C32H43ClN2O7 — CID 56661900

IUPACethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@@H](O)c2ccccc2OC)C1
InChIInChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-11-10-16-34(19-21)27(36)14-15-28(37)35(20-32(2,3)4)29-24(17-22(33)18-26(29)41-6)30(38)23-12-8-9-13-25(23)40-5/h8-9,12-13,17-18,21,30,38H,7,10-11,14-16,19-20H2,1-6H3/t21-,30-/m0/s1
InChIKeyZECXNMIFQLBGKV-JRPXNJEYSA-N
MW603.16 g/mol
LogP5.40
Rot. Bonds11

About ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate (PubChem CID 56661900) has the molecular formula C32H43ClN2O7 and a molecular weight of 603.16 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate
PubChem CID56661900
Molecular FormulaC32H43ClN2O7
Molecular Weight603.16 g/mol
Exact Mass602.28
IUPAC Nameethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@@H](O)c2ccccc2OC)C1
InChIInChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-11-10-16-34(19-21)27(36)14-15-28(37)35(20-32(2,3)4)29-24(17-22(33)18-26(29)41-6)30(38)23-12-8-9-13-25(23)40-5/h8-9,12-13,17-18,21,30,38H,7,10-11,14-16,19-20H2,1-6H3/t21-,30-/m0/s1
InChIKeyZECXNMIFQLBGKV-JRPXNJEYSA-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 (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate (CID 56661900) is ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OC)cc(Cl)cc2[C@@H](O)c2ccccc2OC)C1.
What is the InChIKey of ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate?
The InChIKey is ZECXNMIFQLBGKV-JRPXNJEYSA-N. The full InChI is InChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-11-10-16-34(19-21)27(36)14-15-28(37)35(20-32(2,3)4)29-24(17-22(33)18-26(29)41-6)30(38)23-12-8-9-13-25(23)40-5/h8-9,12-13,17-18,21,30,38H,7,10-11,14-16,19-20H2,1-6H3/t21-,30-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-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 (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 56661900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).