methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate

C32H46N2O8 — CID 163141385

IUPACmethyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C=C1N1CCN(C2=CC(C)(C)[C@H](C(=O)OC)C(=O)[C@H]2C(=O)CCC)CC1
InChIInChI=1S/C32H46N2O8/c1-9-11-21(35)23-19(17-31(3,4)25(27(23)37)29(39)41-7)33-13-15-34(16-14-33)20-18-32(5,6)26(30(40)42-8)28(38)24(20)22(36)12-10-2/h17-18,23,25-26,38H,9-16H2,1-8H3/t23-,25+,26-/m1/s1
InChIKeyWOQNBJZGXLTJJL-DMTNHVFBSA-N
MW586.73 g/mol
LogP3.77
Rot. Bonds10

About methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate

methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 163141385) has the molecular formula C32H46N2O8 and a molecular weight of 586.73 g/mol. Its IUPAC name is methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate
PubChem CID163141385
Molecular FormulaC32H46N2O8
Molecular Weight586.73 g/mol
Exact Mass586.33
IUPAC Namemethyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C=C1N1CCN(C2=CC(C)(C)[C@H](C(=O)OC)C(=O)[C@H]2C(=O)CCC)CC1
InChIInChI=1S/C32H46N2O8/c1-9-11-21(35)23-19(17-31(3,4)25(27(23)37)29(39)41-7)33-13-15-34(16-14-33)20-18-32(5,6)26(30(40)42-8)28(38)24(20)22(36)12-10-2/h17-18,23,25-26,38H,9-16H2,1-8H3/t23-,25+,26-/m1/s1
InChIKeyWOQNBJZGXLTJJL-DMTNHVFBSA-N
XLogP3.77
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate (CID 163141385) is methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate is CCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C=C1N1CCN(C2=CC(C)(C)[C@H](C(=O)OC)C(=O)[C@H]2C(=O)CCC)CC1.
What is the InChIKey of methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is WOQNBJZGXLTJJL-DMTNHVFBSA-N. The full InChI is InChI=1S/C32H46N2O8/c1-9-11-21(35)23-19(17-31(3,4)25(27(23)37)29(39)41-7)33-13-15-34(16-14-33)20-18-32(5,6)26(30(40)42-8)28(38)24(20)22(36)12-10-2/h17-18,23,25-26,38H,9-16H2,1-8H3/t23-,25+,26-/m1/s1.
What are the key properties of methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 586.73 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-3-butanoyl-4-[4-[(4S,6R)-6-butanoyl-4-methoxycarbonyl-3,3-dimethyl-5-oxocyclohexen-1-yl]piperazin-1-yl]-2-hydroxy-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 163141385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).