5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid

C22H32N2O4S — CID 17377060

IUPAC5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCCC1CCc2c(sc(NC(=O)CC(C)CC(=O)O)c2C(=O)NC2CCCC2)C1
InChIInChI=1S/C22H32N2O4S/c1-3-14-8-9-16-17(12-14)29-22(24-18(25)10-13(2)11-19(26)27)20(16)21(28)23-15-6-4-5-7-15/h13-15H,3-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyCRBROQWWBFUEQM-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.37
Rot. Bonds8

About 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid

5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid (PubChem CID 17377060) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
PubChem CID17377060
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCCC1CCc2c(sc(NC(=O)CC(C)CC(=O)O)c2C(=O)NC2CCCC2)C1
InChIInChI=1S/C22H32N2O4S/c1-3-14-8-9-16-17(12-14)29-22(24-18(25)10-13(2)11-19(26)27)20(16)21(28)23-15-6-4-5-7-15/h13-15H,3-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyCRBROQWWBFUEQM-UHFFFAOYSA-N
XLogP4.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

(3R)-5-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519136
5-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 17377132
(3S)-5-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519989
(1R,6R)-6-[[(6R)-3-(cyclopropylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124713050
(1S,6R)-6-[[(6S)-3-(cyclopropylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525270
(1S,6S)-6-[[(6R)-3-(cyclopropylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525272
2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524508
methyl (6S)-6-ethyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538806
(3S)-5-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27518336
methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4517664
4-[[6-tert-butyl-3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377059
5-[[3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377066

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid (CID 17377060) is 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid is CCC1CCc2c(sc(NC(=O)CC(C)CC(=O)O)c2C(=O)NC2CCCC2)C1.
What is the InChIKey of 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is CRBROQWWBFUEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-3-14-8-9-16-17(12-14)29-22(24-18(25)10-13(2)11-19(26)27)20(16)21(28)23-15-6-4-5-7-15/h13-15H,3-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid?
5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 420.58 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 17377060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).