N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide

C40H30N12O4 — CID 137286299

IUPACN-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(NC(C)=O)cc41)-c1cc(NC(C)=O)ccc1-3)c1cc(NC(C)=O)ccc21
InChIInChI=1S/C40H30N12O4/c1-17(53)41-21-5-9-25-29(13-21)37-46-33(25)45-34-26-10-6-22(42-18(2)54)14-30(26)38(47-34)49-36-28-12-8-24(44-20(4)56)16-32(28)40(51-36)52-39-31-15-23(43-19(3)55)7-11-27(31)35(48-37)50-39/h5-16H,1-4H3,(H,41,53)(H,42,54)(H,43,55)(H,44,56)(H2,45,46,47,48,49,50,51,52)
InChIKeyKDVDORYRSMDSOP-UHFFFAOYSA-N
MW742.76 g/mol
LogP6.70
Rot. Bonds4

About N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide

N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide (PubChem CID 137286299) has the molecular formula C40H30N12O4 and a molecular weight of 742.76 g/mol. Its IUPAC name is N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide.

Molecular Properties

Compound NameN-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide
PubChem CID137286299
Molecular FormulaC40H30N12O4
Molecular Weight742.76 g/mol
Exact Mass742.25
IUPAC NameN-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(NC(C)=O)cc41)-c1cc(NC(C)=O)ccc1-3)c1cc(NC(C)=O)ccc21
InChIInChI=1S/C40H30N12O4/c1-17(53)41-21-5-9-25-29(13-21)37-46-33(25)45-34-26-10-6-22(42-18(2)54)14-30(26)38(47-34)49-36-28-12-8-24(44-20(4)56)16-32(28)40(51-36)52-39-31-15-23(43-19(3)55)7-11-27(31)35(48-37)50-39/h5-16H,1-4H3,(H,41,53)(H,42,54)(H,43,55)(H,44,56)(H2,45,46,47,48,49,50,51,52)
InChIKeyKDVDORYRSMDSOP-UHFFFAOYSA-N
XLogP6.70
TPSA225.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.76
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide with MolForge

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Related Compounds

Phthalocyanine
CID 86280045
Manganese, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-4-1)-
CID 135702311
Copper monochlorophthalocyanine
CID 138394853
Phthalocyanine Tin(IV) Dichloride
CID 136342853
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene
CID 136077039
Phthalocyanine vanadyl
CID 136335840
Dehydrophthalocyanine
CID 129638085
Fluorophthalocyanine
CID 129672990
2,9,16,23-Tetraaminophthalocyanine
CID 135979140
N-[4-[6-[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]acetamide
CID 493039
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene
CID 8979
31h-Phthalocyanine
CID 5282330

Frequently Asked Questions

What is the IUPAC name of N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide?
The IUPAC name of N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide (CID 137286299) is N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide.
What is the SMILES notation for N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide?
The canonical SMILES for N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide is CC(=O)Nc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(NC(C)=O)cc41)-c1cc(NC(C)=O)ccc1-3)c1cc(NC(C)=O)ccc21.
What is the InChIKey of N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide?
The InChIKey is KDVDORYRSMDSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N12O4/c1-17(53)41-21-5-9-25-29(13-21)37-46-33(25)45-34-26-10-6-22(42-18(2)54)14-30(26)38(47-34)49-36-28-12-8-24(44-20(4)56)16-32(28)40(51-36)52-39-31-15-23(43-19(3)55)7-11-27(31)35(48-37)50-39/h5-16H,1-4H3,(H,41,53)(H,42,54)(H,43,55)(H,44,56)(H2,45,46,47,48,49,50,51,52).
What are the key properties of N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide?
N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide has a molecular weight of 742.76 g/mol, XLogP of 6.70, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(16,25,33-triacetamido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)acetamide is sourced from PubChem (CID 137286299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).