ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate

C34H26N2O8 — CID 132917512

IUPACditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(=O)OC(C)(C)C)C5=O
InChIInChI=1S/C34H26N2O8/c1-33(2,3)43-31(41)35-27(37)19-11-7-15-17-9-13-21-26-22(30(40)36(29(21)39)32(42)44-34(4,5)6)14-10-18(24(17)26)16-8-12-20(28(35)38)25(19)23(15)16/h7-14H,1-6H3
InChIKeyHIYLLXNAJRWYPO-UHFFFAOYSA-N
MW590.59 g/mol
LogP6.80
Rot. Bonds

About ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate

ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate (PubChem CID 132917512) has the molecular formula C34H26N2O8 and a molecular weight of 590.59 g/mol. Its IUPAC name is ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate
PubChem CID132917512
Molecular FormulaC34H26N2O8
Molecular Weight590.59 g/mol
Exact Mass590.17
IUPAC Nameditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(=O)OC(C)(C)C)C5=O
InChIInChI=1S/C34H26N2O8/c1-33(2,3)43-31(41)35-27(37)19-11-7-15-17-9-13-21-26-22(30(40)36(29(21)39)32(42)44-34(4,5)6)14-10-18(24(17)26)16-8-12-20(28(35)38)25(19)23(15)16/h7-14H,1-6H3
InChIKeyHIYLLXNAJRWYPO-UHFFFAOYSA-N
XLogP6.80
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate with MolForge

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Related Compounds

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ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
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tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
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CID 147692066
CID 147692066
ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate
CID 91145744
11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone
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ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
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ditert-butyl 4-[6-[[(2R)-2-[18-[(2R)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
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7,18-diheptyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 156899689
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CID 58320787

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate?
The IUPAC name of ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate (CID 132917512) is ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate.
What is the SMILES notation for ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate?
The canonical SMILES for ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(=O)OC(C)(C)C)C5=O.
What is the InChIKey of ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate?
The InChIKey is HIYLLXNAJRWYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O8/c1-33(2,3)43-31(41)35-27(37)19-11-7-15-17-9-13-21-26-22(30(40)36(29(21)39)32(42)44-34(4,5)6)14-10-18(24(17)26)16-8-12-20(28(35)38)25(19)23(15)16/h7-14H,1-6H3.
What are the key properties of ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate?
ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate has a molecular weight of 590.59 g/mol, XLogP of 6.80, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate is sourced from PubChem (CID 132917512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).