6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid

C38H34N6O10 — CID 171810765

IUPAC6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid
SMILESCOc1c(C(N)=O)ccc2c1nc1n2CCn2c(nc3c(OC)c(C(N)=O)ccc32)-c2cc(ccc2C(=O)O)OCCCCOc2ccc-1c(C(=O)O)c2
InChIInChI=1S/C38H34N6O10/c1-51-31-23(33(39)45)9-11-27-29(31)41-35-21-7-5-20(18-26(21)38(49)50)54-16-4-3-15-53-19-6-8-22(37(47)48)25(17-19)36-42-30-28(44(36)14-13-43(27)35)12-10-24(34(40)46)32(30)52-2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H2,39,45)(H2,40,46)(H,47,48)(H,49,50)
InChIKeyQWTVEXQAULGLHW-UHFFFAOYSA-N
MW734.72 g/mol
LogP4.58
Rot. Bonds6

About 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid

6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid (PubChem CID 171810765) has the molecular formula C38H34N6O10 and a molecular weight of 734.72 g/mol. Its IUPAC name is 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid.

Molecular Properties

Compound Name6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid
PubChem CID171810765
Molecular FormulaC38H34N6O10
Molecular Weight734.72 g/mol
Exact Mass734.23
IUPAC Name6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid
SMILESCOc1c(C(N)=O)ccc2c1nc1n2CCn2c(nc3c(OC)c(C(N)=O)ccc32)-c2cc(ccc2C(=O)O)OCCCCOc2ccc-1c(C(=O)O)c2
InChIInChI=1S/C38H34N6O10/c1-51-31-23(33(39)45)9-11-27-29(31)41-35-21-7-5-20(18-26(21)38(49)50)54-16-4-3-15-53-19-6-8-22(37(47)48)25(17-19)36-42-30-28(44(36)14-13-43(27)35)12-10-24(34(40)46)32(30)52-2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H2,39,45)(H2,40,46)(H,47,48)(H,49,50)
InChIKeyQWTVEXQAULGLHW-UHFFFAOYSA-N
XLogP4.58
TPSA233.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.72
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid?
The IUPAC name of 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid (CID 171810765) is 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid.
What is the SMILES notation for 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid?
The canonical SMILES for 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid is COc1c(C(N)=O)ccc2c1nc1n2CCn2c(nc3c(OC)c(C(N)=O)ccc32)-c2cc(ccc2C(=O)O)OCCCCOc2ccc-1c(C(=O)O)c2.
What is the InChIKey of 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid?
The InChIKey is QWTVEXQAULGLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O10/c1-51-31-23(33(39)45)9-11-27-29(31)41-35-21-7-5-20(18-26(21)38(49)50)54-16-4-3-15-53-19-6-8-22(37(47)48)25(17-19)36-42-30-28(44(36)14-13-43(27)35)12-10-24(34(40)46)32(30)52-2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H2,39,45)(H2,40,46)(H,47,48)(H,49,50).
What are the key properties of 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid?
6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid has a molecular weight of 734.72 g/mol, XLogP of 4.58, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-dicarbamoyl-5,18-dimethoxy-27,32-dioxa-3,10,13,20-tetrazaheptacyclo[31.2.2.122,26.02,10.04,9.013,21.014,19]octatriaconta-1(35),2,4(9),5,7,14(19),15,17,20,22,24,26(38),33,36-tetradecaene-23,35-dicarboxylic acid is sourced from PubChem (CID 171810765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).