4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid

C35H41BrN6O8S — CID 118983541

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)(Cn1cc(CN(CC2CCN(C(=O)Nc3ccccc3)CC2)c2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)nn1)OCCO
InChIInChI=1S/C35H41BrN6O8S/c1-35(2,50-16-15-43)22-42-20-26(38-39-42)19-41(18-23-11-13-40(14-12-23)34(48)37-25-8-4-3-5-9-25)27-10-6-7-24(17-27)31-29(36)30(49-21-28(44)45)32(51-31)33(46)47/h3-10,17,20,23,43H,11-16,18-19,21-22H2,1-2H3,(H,37,48)(H,44,45)(H,46,47)
InChIKeyKMUDPHSZUYNSFR-UHFFFAOYSA-N
MW785.72 g/mol
LogP5.67
Rot. Bonds16

About 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 118983541) has the molecular formula C35H41BrN6O8S and a molecular weight of 785.72 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID118983541
Molecular FormulaC35H41BrN6O8S
Molecular Weight785.72 g/mol
Exact Mass784.19
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)(Cn1cc(CN(CC2CCN(C(=O)Nc3ccccc3)CC2)c2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)nn1)OCCO
InChIInChI=1S/C35H41BrN6O8S/c1-35(2,50-16-15-43)22-42-20-26(38-39-42)19-41(18-23-11-13-40(14-12-23)34(48)37-25-8-4-3-5-9-25)27-10-6-7-24(17-27)31-29(36)30(49-21-28(44)45)32(51-31)33(46)47/h3-10,17,20,23,43H,11-16,18-19,21-22H2,1-2H3,(H,37,48)(H,44,45)(H,46,47)
InChIKeyKMUDPHSZUYNSFR-UHFFFAOYSA-N
XLogP5.67
TPSA179.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.72
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68839168
5-[3-[[(Z)-3-[N-amino-4-(ethylcarbamoyl)anilino]-2-(methylamino)prop-2-enyl]-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 135191840
methyl 4-bromo-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68837018
4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833996
4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68836297
3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid
CID 68833990
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(2-chlorophenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 68834533
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68835025
methyl 4-bromo-5-[3-[[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68839100
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833834
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 68835271
methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68832805

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid (CID 118983541) is 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid is CC(C)(Cn1cc(CN(CC2CCN(C(=O)Nc3ccccc3)CC2)c2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)nn1)OCCO.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is KMUDPHSZUYNSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BrN6O8S/c1-35(2,50-16-15-43)22-42-20-26(38-39-42)19-41(18-23-11-13-40(14-12-23)34(48)37-25-8-4-3-5-9-25)27-10-6-7-24(17-27)31-29(36)30(49-21-28(44)45)32(51-31)33(46)47/h3-10,17,20,23,43H,11-16,18-19,21-22H2,1-2H3,(H,37,48)(H,44,45)(H,46,47).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 785.72 g/mol, XLogP of 5.67, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-[[1-[2-(2-hydroxyethoxy)-2-methylpropyl]triazol-4-yl]methyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118983541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).