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

C34H41BrN4O7S — CID 68837018

IUPACmethyl 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
SMILESCCNC(=O)N(CC1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(-c2sc(C(=O)OC)c(OCC(=O)OC(C)(C)C)c2Br)c1
InChIInChI=1S/C34H41BrN4O7S/c1-6-36-32(42)39(20-22-15-17-38(18-16-22)33(43)37-24-12-8-7-9-13-24)25-14-10-11-23(19-25)29-27(35)28(30(47-29)31(41)44-5)45-21-26(40)46-34(2,3)4/h7-14,19,22H,6,15-18,20-21H2,1-5H3,(H,36,42)(H,37,43)
InChIKeyFWCFGSMKIKHTQP-UHFFFAOYSA-N
MW729.69 g/mol
LogP7.16
Rot. Bonds10

About 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

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 (PubChem CID 68837018) has the molecular formula C34H41BrN4O7S and a molecular weight of 729.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID68837018
Molecular FormulaC34H41BrN4O7S
Molecular Weight729.69 g/mol
Exact Mass728.19
IUPAC Namemethyl 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
SMILESCCNC(=O)N(CC1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(-c2sc(C(=O)OC)c(OCC(=O)OC(C)(C)C)c2Br)c1
InChIInChI=1S/C34H41BrN4O7S/c1-6-36-32(42)39(20-22-15-17-38(18-16-22)33(43)37-24-12-8-7-9-13-24)25-14-10-11-23(19-25)29-27(35)28(30(47-29)31(41)44-5)45-21-26(40)46-34(2,3)4/h7-14,19,22H,6,15-18,20-21H2,1-5H3,(H,36,42)(H,37,43)
InChIKeyFWCFGSMKIKHTQP-UHFFFAOYSA-N
XLogP7.16
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.69
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)N(CC1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(-c2sc(C(=O)OC)c(OCC(=O)OC(C)(C)C)c2Br)c1.
What is the InChIKey of 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?
The InChIKey is FWCFGSMKIKHTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrN4O7S/c1-6-36-32(42)39(20-22-15-17-38(18-16-22)33(43)37-24-12-8-7-9-13-24)25-14-10-11-23(19-25)29-27(35)28(30(47-29)31(41)44-5)45-21-26(40)46-34(2,3)4/h7-14,19,22H,6,15-18,20-21H2,1-5H3,(H,36,42)(H,37,43).
What are the key properties of 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?
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 has a molecular weight of 729.69 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68837018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).