3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid

C26H36N2O7S — CID 67475625

IUPAC3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid
SMILESCOC(=O)C(NC(=O)OC1CCC(N(C(C)=O)c2cc(C3=CCCCC3)sc2C(=O)O)CC1)C(C)C
InChIInChI=1S/C26H36N2O7S/c1-15(2)22(25(32)34-4)27-26(33)35-19-12-10-18(11-13-19)28(16(3)29)20-14-21(36-23(20)24(30)31)17-8-6-5-7-9-17/h8,14-15,18-19,22H,5-7,9-13H2,1-4H3,(H,27,33)(H,30,31)
InChIKeySPIDVCKEIWKJLL-UHFFFAOYSA-N
MW520.65 g/mol
LogP4.99
Rot. Bonds8

About 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid

3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid (PubChem CID 67475625) has the molecular formula C26H36N2O7S and a molecular weight of 520.65 g/mol. Its IUPAC name is 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid
PubChem CID67475625
Molecular FormulaC26H36N2O7S
Molecular Weight520.65 g/mol
Exact Mass520.22
IUPAC Name3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid
SMILESCOC(=O)C(NC(=O)OC1CCC(N(C(C)=O)c2cc(C3=CCCCC3)sc2C(=O)O)CC1)C(C)C
InChIInChI=1S/C26H36N2O7S/c1-15(2)22(25(32)34-4)27-26(33)35-19-12-10-18(11-13-19)28(16(3)29)20-14-21(36-23(20)24(30)31)17-8-6-5-7-9-17/h8,14-15,18-19,22H,5-7,9-13H2,1-4H3,(H,27,33)(H,30,31)
InChIKeySPIDVCKEIWKJLL-UHFFFAOYSA-N
XLogP4.99
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
5-(cyclohexen-1-yl)-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylic acid
CID 67475677
5-(cyclohexen-1-yl)-3-[(3-methylcyclobutanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 70989109
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 70989006
5-(cyclohexen-1-yl)-3-[(4-iminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324597
5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 159437183
5-(cyclohexen-1-yl)-3-[[4-(ethoxyamino)cyclohex-3-en-1-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 91555265
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 143324624
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride
CID 71205462
5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride
CID 173152215
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
CID 89468640

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid (CID 67475625) is 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid is COC(=O)C(NC(=O)OC1CCC(N(C(C)=O)c2cc(C3=CCCCC3)sc2C(=O)O)CC1)C(C)C.
What is the InChIKey of 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid?
The InChIKey is SPIDVCKEIWKJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7S/c1-15(2)22(25(32)34-4)27-26(33)35-19-12-10-18(11-13-19)28(16(3)29)20-14-21(36-23(20)24(30)31)17-8-6-5-7-9-17/h8,14-15,18-19,22H,5-7,9-13H2,1-4H3,(H,27,33)(H,30,31).
What are the key properties of 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid?
3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid has a molecular weight of 520.65 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67475625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).