(7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid

C42H33N9O11 — CID 58658308

IUPAC(7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid
SMILESNC(=O)c1cc2ncc1-c1cnc(cc1C(=O)O)CN1CC3=CC(C(=O)O)=C/C(=C4\C=C(C(=O)O)C=C(CN(C2)Cc2cc(C(=O)O)cc(n2)-c2cc(C(=O)O)cc(n2)C1)N4)N3
InChIInChI=1S/C42H33N9O11/c43-37(52)29-9-23-13-50-15-25-1-19(38(53)54)5-33(46-25)35-7-21(40(57)58)3-27(48-35)17-51(14-24-10-30(42(61)62)32(12-45-24)31(29)11-44-23)18-28-4-22(41(59)60)8-36(49-28)34-6-20(39(55)56)2-26(16-50)47-34/h1-12,46,48H,13-18H2,(H2,43,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b35-33-
InChIKeyYJOQNFIBQOJUSI-OAPYJULQSA-N
MW839.78 g/mol
LogP2.33
Rot. Bonds6

About (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid

(7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid (PubChem CID 58658308) has the molecular formula C42H33N9O11 and a molecular weight of 839.78 g/mol. Its IUPAC name is (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid.

Molecular Properties

Compound Name(7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid
PubChem CID58658308
Molecular FormulaC42H33N9O11
Molecular Weight839.78 g/mol
Exact Mass839.23
IUPAC Name(7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid
SMILESNC(=O)c1cc2ncc1-c1cnc(cc1C(=O)O)CN1CC3=CC(C(=O)O)=C/C(=C4\C=C(C(=O)O)C=C(CN(C2)Cc2cc(C(=O)O)cc(n2)-c2cc(C(=O)O)cc(n2)C1)N4)N3
InChIInChI=1S/C42H33N9O11/c43-37(52)29-9-23-13-50-15-25-1-19(38(53)54)5-33(46-25)35-7-21(40(57)58)3-27(48-35)17-51(14-24-10-30(42(61)62)32(12-45-24)31(29)11-44-23)18-28-4-22(41(59)60)8-36(49-28)34-6-20(39(55)56)2-26(16-50)47-34/h1-12,46,48H,13-18H2,(H2,43,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b35-33-
InChIKeyYJOQNFIBQOJUSI-OAPYJULQSA-N
XLogP2.33
TPSA311.69 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.78
LogP ≤ 52.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid with MolForge

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Related Compounds

4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyridin-2-yl]pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 76317452
2-[4-[2-[Hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 155518256
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
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2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 71613102
2-[4-[[4-(1-Aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 133053865
3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463662
2-Pyridin-2-yl-6-pyridin-3-ylpyridine-4-carboxylic acid
CID 162665504
2-[6-(6-Fluoro-3-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 168275402

Frequently Asked Questions

What is the IUPAC name of (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid?
The IUPAC name of (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid (CID 58658308) is (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid.
What is the SMILES notation for (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid?
The canonical SMILES for (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid is NC(=O)c1cc2ncc1-c1cnc(cc1C(=O)O)CN1CC3=CC(C(=O)O)=C/C(=C4\C=C(C(=O)O)C=C(CN(C2)Cc2cc(C(=O)O)cc(n2)-c2cc(C(=O)O)cc(n2)C1)N4)N3.
What is the InChIKey of (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid?
The InChIKey is YJOQNFIBQOJUSI-OAPYJULQSA-N. The full InChI is InChI=1S/C42H33N9O11/c43-37(52)29-9-23-13-50-15-25-1-19(38(53)54)5-33(46-25)35-7-21(40(57)58)3-27(48-35)17-51(14-24-10-30(42(61)62)32(12-45-24)31(29)11-44-23)18-28-4-22(41(59)60)8-36(49-28)34-6-20(39(55)56)2-26(16-50)47-34/h1-12,46,48H,13-18H2,(H2,43,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b35-33-.
What are the key properties of (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid?
(7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid has a molecular weight of 839.78 g/mol, XLogP of 2.33, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3,5,7,9,11,16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-heptadecaene-5,10,18,23,38-pentacarboxylic acid is sourced from PubChem (CID 58658308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).