tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate

C36H45N5O6S — CID 167341418

IUPACtert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc2cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)n(Cc3cccc4sc(CO)cc34)c2c1
InChIInChI=1S/C36H45N5O6S/c1-35(2,3)46-33(44)39-25-14-12-24(13-15-25)38-32(43)29-16-21-10-11-22(31(37)40-34(45)47-36(4,5)6)17-28(21)41(29)19-23-8-7-9-30-27(23)18-26(20-42)48-30/h7-11,16-18,24-25,42H,12-15,19-20H2,1-6H3,(H,38,43)(H,39,44)(H2,37,40,45)
InChIKeyUHXLBBRDQUNAKD-UHFFFAOYSA-N
MW675.85 g/mol
LogP6.81
Rot. Bonds7

About tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate

tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate (PubChem CID 167341418) has the molecular formula C36H45N5O6S and a molecular weight of 675.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate
PubChem CID167341418
Molecular FormulaC36H45N5O6S
Molecular Weight675.85 g/mol
Exact Mass675.31
IUPAC Nametert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc2cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)n(Cc3cccc4sc(CO)cc34)c2c1
InChIInChI=1S/C36H45N5O6S/c1-35(2,3)46-33(44)39-25-14-12-24(13-15-25)38-32(43)29-16-21-10-11-22(31(37)40-34(45)47-36(4,5)6)17-28(21)41(29)19-23-8-7-9-30-27(23)18-26(20-42)48-30/h7-11,16-18,24-25,42H,12-15,19-20H2,1-6H3,(H,38,43)(H,39,44)(H2,37,40,45)
InChIKeyUHXLBBRDQUNAKD-UHFFFAOYSA-N
XLogP6.81
TPSA154.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate
CID 175136685
tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate
CID 175842913
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
6-carbamimidoyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylcyclohexyl)indole-2-carboxamide
CID 146459930
2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 167313740
tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate
CID 175842902
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
tert-butyl 2-[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-1-yl]acetate
CID 86628722
N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
CID 167341123
tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
CID 141010592
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
tert-butyl N-[2-[4-[[6-cyano-1-(2-phenylethyl)indole-2-carbonyl]amino]piperidin-1-yl]ethyl]carbamate
CID 151702001

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate (CID 167341418) is tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc2cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)n(Cc3cccc4sc(CO)cc34)c2c1.
What is the InChIKey of tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate?
The InChIKey is UHXLBBRDQUNAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O6S/c1-35(2,3)46-33(44)39-25-14-12-24(13-15-25)38-32(43)29-16-21-10-11-22(31(37)40-34(45)47-36(4,5)6)17-28(21)41(29)19-23-8-7-9-30-27(23)18-26(20-42)48-30/h7-11,16-18,24-25,42H,12-15,19-20H2,1-6H3,(H,38,43)(H,39,44)(H2,37,40,45).
What are the key properties of tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate?
tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate has a molecular weight of 675.85 g/mol, XLogP of 6.81, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate is sourced from PubChem (CID 167341418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).