ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate

C31H43N5O7S — CID 68666489

IUPACethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate
SMILESCCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC(CC(N)=O)(C(=O)OCC)C2)C(C(=O)OCC)C1
InChIInChI=1S/C31H43N5O7S/c1-4-14-33-30(41)34-26-25(20-10-7-8-11-23(20)44-26)27(38)35-16-12-22(21(18-35)28(39)42-5-2)36-15-9-13-31(19-36,17-24(32)37)29(40)43-6-3/h7-8,10-11,21-22H,4-6,9,12-19H2,1-3H3,(H2,32,37)(H2,33,34,41)
InChIKeyUPLIPSQSBZEXOA-UHFFFAOYSA-N
MW629.78 g/mol
LogP3.35
Rot. Bonds11

About ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate

ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate (PubChem CID 68666489) has the molecular formula C31H43N5O7S and a molecular weight of 629.78 g/mol. Its IUPAC name is ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate
PubChem CID68666489
Molecular FormulaC31H43N5O7S
Molecular Weight629.78 g/mol
Exact Mass629.29
IUPAC Nameethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate
SMILESCCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC(CC(N)=O)(C(=O)OCC)C2)C(C(=O)OCC)C1
InChIInChI=1S/C31H43N5O7S/c1-4-14-33-30(41)34-26-25(20-10-7-8-11-23(20)44-26)27(38)35-16-12-22(21(18-35)28(39)42-5-2)36-15-9-13-31(19-36,17-24(32)37)29(40)43-6-3/h7-8,10-11,21-22H,4-6,9,12-19H2,1-3H3,(H2,32,37)(H2,33,34,41)
InChIKeyUPLIPSQSBZEXOA-UHFFFAOYSA-N
XLogP3.35
TPSA160.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.78
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate (CID 68666489) is ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate is CCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC(CC(N)=O)(C(=O)OCC)C2)C(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate?
The InChIKey is UPLIPSQSBZEXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O7S/c1-4-14-33-30(41)34-26-25(20-10-7-8-11-23(20)44-26)27(38)35-16-12-22(21(18-35)28(39)42-5-2)36-15-9-13-31(19-36,17-24(32)37)29(40)43-6-3/h7-8,10-11,21-22H,4-6,9,12-19H2,1-3H3,(H2,32,37)(H2,33,34,41).
What are the key properties of ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate?
ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate has a molecular weight of 629.78 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 68666489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).