tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

C34H43N5O4S — CID 102070328

IUPACtert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2nc(Cc3[nH]c(C(=O)OC(C)(C)C)c(C)c3CC)c3c2ccc2[nH]snc23)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C34H43N5O4S/c1-11-19-17(3)28(31(40)42-33(5,6)7)36-23(19)15-25-21-13-14-22-30(39-44-38-22)27(21)26(35-25)16-24-20(12-2)18(4)29(37-24)32(41)43-34(8,9)10/h13-14,36-38H,11-12,15-16H2,1-10H3
InChIKeyXXDOWWNNVRBVBG-UHFFFAOYSA-N
MW617.82 g/mol
LogP7.66
Rot. Bonds8

About tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 102070328) has the molecular formula C34H43N5O4S and a molecular weight of 617.82 g/mol. Its IUPAC name is tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID102070328
Molecular FormulaC34H43N5O4S
Molecular Weight617.82 g/mol
Exact Mass617.30
IUPAC Nametert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2nc(Cc3[nH]c(C(=O)OC(C)(C)C)c(C)c3CC)c3c2ccc2[nH]snc23)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C34H43N5O4S/c1-11-19-17(3)28(31(40)42-33(5,6)7)36-23(19)15-25-21-13-14-22-30(39-44-38-22)27(21)26(35-25)16-24-20(12-2)18(4)29(37-24)32(41)43-34(8,9)10/h13-14,36-38H,11-12,15-16H2,1-10H3
InChIKeyXXDOWWNNVRBVBG-UHFFFAOYSA-N
XLogP7.66
TPSA125.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate
CID 11800353
tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 136819199
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 14582996
tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 10480119
ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate
CID 135529833
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate
CID 10180050
2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine
CID 142237751
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate
CID 10222194
2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
CID 143553288
[5-[[5-[(5-benzoyl-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]-phenylmethanone
CID 18914948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 102070328) is tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCc1c(Cc2nc(Cc3[nH]c(C(=O)OC(C)(C)C)c(C)c3CC)c3c2ccc2[nH]snc23)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is XXDOWWNNVRBVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O4S/c1-11-19-17(3)28(31(40)42-33(5,6)7)36-23(19)15-25-21-13-14-22-30(39-44-38-22)27(21)26(35-25)16-24-20(12-2)18(4)29(37-24)32(41)43-34(8,9)10/h13-14,36-38H,11-12,15-16H2,1-10H3.
What are the key properties of tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 617.82 g/mol, XLogP of 7.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102070328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).