5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

C77H79N8O9+ — CID 166697386

IUPAC5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
SMILESCC(C)(CCNC(=O)c1ccc(/N=N/c2ccc(CCNC(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(C(=O)O)c3)cc2O)cc1)OCCC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C77H78N8O9/c1-76(2,75(92)80-36-32-66(87)85-47-55-15-6-5-13-49(55)22-23-50-14-7-8-20-64(50)85)34-42-93-77(3,4)33-37-79-72(88)51-24-27-56(28-25-51)81-82-63-30-21-48(43-65(63)86)31-35-78-73(89)54-26-29-57(60(46-54)74(90)91)67-61-44-52-16-9-38-83-40-11-18-58(68(52)83)70(61)94-71-59-19-12-41-84-39-10-17-53(69(59)84)45-62(67)71/h5-8,13-15,20-21,24-30,43-46H,9-12,16-19,31-42,47H2,1-4H3,(H4-,78,79,80,81,86,88,89,90,91,92)/p+1
InChIKeyUFFGZGGBQYYHQZ-UHFFFAOYSA-O
MW1260.53 g/mol
LogP10.70
Rot. Bonds20

About 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (PubChem CID 166697386) has the molecular formula C77H79N8O9+ and a molecular weight of 1260.53 g/mol. Its IUPAC name is 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
PubChem CID166697386
Molecular FormulaC77H79N8O9+
Molecular Weight1260.53 g/mol
Exact Mass1259.60
IUPAC Name5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
SMILESCC(C)(CCNC(=O)c1ccc(/N=N/c2ccc(CCNC(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(C(=O)O)c3)cc2O)cc1)OCCC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C77H78N8O9/c1-76(2,75(92)80-36-32-66(87)85-47-55-15-6-5-13-49(55)22-23-50-14-7-8-20-64(50)85)34-42-93-77(3,4)33-37-79-72(88)51-24-27-56(28-25-51)81-82-63-30-21-48(43-65(63)86)31-35-78-73(89)54-26-29-57(60(46-54)74(90)91)67-61-44-52-16-9-38-83-40-11-18-58(68(52)83)70(61)94-71-59-19-12-41-84-39-10-17-53(69(59)84)45-62(67)71/h5-8,13-15,20-21,24-30,43-46H,9-12,16-19,31-42,47H2,1-4H3,(H4-,78,79,80,81,86,88,89,90,91,92)/p+1
InChIKeyUFFGZGGBQYYHQZ-UHFFFAOYSA-O
XLogP10.70
TPSA214.57 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.53
LogP ≤ 510.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
The IUPAC name of 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (CID 166697386) is 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.
What is the SMILES notation for 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
The canonical SMILES for 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is CC(C)(CCNC(=O)c1ccc(/N=N/c2ccc(CCNC(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(C(=O)O)c3)cc2O)cc1)OCCC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
The InChIKey is UFFGZGGBQYYHQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C77H78N8O9/c1-76(2,75(92)80-36-32-66(87)85-47-55-15-6-5-13-49(55)22-23-50-14-7-8-20-64(50)85)34-42-93-77(3,4)33-37-79-72(88)51-24-27-56(28-25-51)81-82-63-30-21-48(43-65(63)86)31-35-78-73(89)54-26-29-57(60(46-54)74(90)91)67-61-44-52-16-9-38-83-40-11-18-58(68(52)83)70(61)94-71-59-19-12-41-84-39-10-17-53(69(59)84)45-62(67)71/h5-8,13-15,20-21,24-30,43-46H,9-12,16-19,31-42,47H2,1-4H3,(H4-,78,79,80,81,86,88,89,90,91,92)/p+1.
What are the key properties of 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?
5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid has a molecular weight of 1260.53 g/mol, XLogP of 10.70, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is sourced from PubChem (CID 166697386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).