tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate

C32H41N5O8 — CID 59176012

IUPACtert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CCCOc2cc3c(ncnc3cc2OC(=O)OC(C)(C)C)Nc2c(ccc3c2OCO3)C1
InChIInChI=1S/C32H41N5O8/c1-31(2,3)44-29(38)37-11-8-14-40-24-15-21-22(16-25(24)43-30(39)45-32(4,5)6)33-18-34-28(21)35-26-20(17-36(7)12-13-37)9-10-23-27(26)42-19-41-23/h9-10,15-16,18H,8,11-14,17,19H2,1-7H3,(H,33,34,35)
InChIKeyYNUYPBUDSUIRIM-UHFFFAOYSA-N
MW623.71 g/mol
LogP5.87
Rot. Bonds1

About tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate

tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate (PubChem CID 59176012) has the molecular formula C32H41N5O8 and a molecular weight of 623.71 g/mol. Its IUPAC name is tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate
PubChem CID59176012
Molecular FormulaC32H41N5O8
Molecular Weight623.71 g/mol
Exact Mass623.30
IUPAC Nametert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CCCOc2cc3c(ncnc3cc2OC(=O)OC(C)(C)C)Nc2c(ccc3c2OCO3)C1
InChIInChI=1S/C32H41N5O8/c1-31(2,3)44-29(38)37-11-8-14-40-24-15-21-22(16-25(24)43-30(39)45-32(4,5)6)33-18-34-28(21)35-26-20(17-36(7)12-13-37)9-10-23-27(26)42-19-41-23/h9-10,15-16,18H,8,11-14,17,19H2,1-7H3,(H,33,34,35)
InChIKeyYNUYPBUDSUIRIM-UHFFFAOYSA-N
XLogP5.87
TPSA133.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate with MolForge

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Related Compounds

3-methylsulfonyl-1-[4-[2-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]ethyl]piperidin-1-yl]propan-1-one
CID 59176108
4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide
CID 59176037
(14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
CID 59176047
5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 90393104
5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene
CID 143239617
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one
CID 143660257
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414
tert-butyl 4-[7-(difluoromethoxy)-6-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 178126716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate?
The IUPAC name of tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate (CID 59176012) is tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate.
What is the SMILES notation for tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate?
The canonical SMILES for tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate is CN1CCN(C(=O)OC(C)(C)C)CCCOc2cc3c(ncnc3cc2OC(=O)OC(C)(C)C)Nc2c(ccc3c2OCO3)C1.
What is the InChIKey of tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate?
The InChIKey is YNUYPBUDSUIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O8/c1-31(2,3)44-29(38)37-11-8-14-40-24-15-21-22(16-25(24)43-30(39)45-32(4,5)6)33-18-34-28(21)35-26-20(17-36(7)12-13-37)9-10-23-27(26)42-19-41-23/h9-10,15-16,18H,8,11-14,17,19H2,1-7H3,(H,33,34,35).
What are the key properties of tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate?
tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate has a molecular weight of 623.71 g/mol, XLogP of 5.87, 1 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate is sourced from PubChem (CID 59176012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).