tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate

C28H33N3O5S — CID 142043761

IUPACtert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CN2CCC(CC(NC(=O)OC(C)(C)C)C(=O)c3nc4ccccc4s3)C2=O)c(C)c1
InChIInChI=1S/C28H33N3O5S/c1-17-14-20(35-5)11-10-19(17)16-31-13-12-18(26(31)33)15-22(30-27(34)36-28(2,3)4)24(32)25-29-21-8-6-7-9-23(21)37-25/h6-11,14,18,22H,12-13,15-16H2,1-5H3,(H,30,34)
InChIKeyWCJKVXWSEGDCEF-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.13
Rot. Bonds8

About tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 142043761) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate
PubChem CID142043761
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Nametert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CN2CCC(CC(NC(=O)OC(C)(C)C)C(=O)c3nc4ccccc4s3)C2=O)c(C)c1
InChIInChI=1S/C28H33N3O5S/c1-17-14-20(35-5)11-10-19(17)16-31-13-12-18(26(31)33)15-22(30-27(34)36-28(2,3)4)24(32)25-29-21-8-6-7-9-23(21)37-25/h6-11,14,18,22H,12-13,15-16H2,1-5H3,(H,30,34)
InChIKeyWCJKVXWSEGDCEF-UHFFFAOYSA-N
XLogP5.13
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 91490455
tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate
CID 175811081
tert-butyl N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-2-yl]carbamate
CID 170123039
tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
CID 22888646
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 162442847
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide
CID 71739978
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 121250233
tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate
CID 96541332
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166157258
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 166157066
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal
CID 22976955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate (CID 142043761) is tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate is COc1ccc(CN2CCC(CC(NC(=O)OC(C)(C)C)C(=O)c3nc4ccccc4s3)C2=O)c(C)c1.
What is the InChIKey of tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is WCJKVXWSEGDCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-17-14-20(35-5)11-10-19(17)16-31-13-12-18(26(31)33)15-22(30-27(34)36-28(2,3)4)24(32)25-29-21-8-6-7-9-23(21)37-25/h6-11,14,18,22H,12-13,15-16H2,1-5H3,(H,30,34).
What are the key properties of tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 523.66 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1,3-benzothiazol-2-yl)-3-[1-[(4-methoxy-2-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142043761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).