4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

C50H44N6O13S2 — CID 163874344

IUPAC4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
SMILESCc1cc(-c2ccc(NC(=O)CCCCCCC(=O)O[C@@H]3C(=O)OCc4c3cc3n(c4=O)Cc4cc5ccccc5nc4-3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIInChI=1S/C50H44N6O13S2/c1-26-19-28(29-14-17-36(27(2)20-29)54-55-38-18-15-32-40(70(62,63)64)23-41(71(65,66)67)45(51)44(32)47(38)59)13-16-35(26)52-42(57)11-5-3-4-6-12-43(58)69-48-33-22-39-46-31(21-30-9-7-8-10-37(30)53-46)24-56(39)49(60)34(33)25-68-50(48)61/h7-10,13-23,48,59H,3-6,11-12,24-25,51H2,1-2H3,(H,52,57)(H,62,63,64)(H,65,66,67)/b55-54+/t48-/m0/s1
InChIKeyPNODWPSLIWWMSX-WCBOGTSMSA-N
MW1001.06 g/mol
LogP8.68
Rot. Bonds14

About 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (PubChem CID 163874344) has the molecular formula C50H44N6O13S2 and a molecular weight of 1001.06 g/mol. Its IUPAC name is 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
PubChem CID163874344
Molecular FormulaC50H44N6O13S2
Molecular Weight1001.06 g/mol
Exact Mass1000.24
IUPAC Name4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
SMILESCc1cc(-c2ccc(NC(=O)CCCCCCC(=O)O[C@@H]3C(=O)OCc4c3cc3n(c4=O)Cc4cc5ccccc5nc4-3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIInChI=1S/C50H44N6O13S2/c1-26-19-28(29-14-17-36(27(2)20-29)54-55-38-18-15-32-40(70(62,63)64)23-41(71(65,66)67)45(51)44(32)47(38)59)13-16-35(26)52-42(57)11-5-3-4-6-12-43(58)69-48-33-22-39-46-31(21-30-9-7-8-10-37(30)53-46)24-56(39)49(60)34(33)25-68-50(48)61/h7-10,13-23,48,59H,3-6,11-12,24-25,51H2,1-2H3,(H,52,57)(H,62,63,64)(H,65,66,67)/b55-54+/t48-/m0/s1
InChIKeyPNODWPSLIWWMSX-WCBOGTSMSA-N
XLogP8.68
TPSA296.30 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.06
LogP ≤ 58.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
The IUPAC name of 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (CID 163874344) is 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.
What is the SMILES notation for 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
The canonical SMILES for 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is Cc1cc(-c2ccc(NC(=O)CCCCCCC(=O)O[C@@H]3C(=O)OCc4c3cc3n(c4=O)Cc4cc5ccccc5nc4-3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.
What is the InChIKey of 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
The InChIKey is PNODWPSLIWWMSX-WCBOGTSMSA-N. The full InChI is InChI=1S/C50H44N6O13S2/c1-26-19-28(29-14-17-36(27(2)20-29)54-55-38-18-15-32-40(70(62,63)64)23-41(71(65,66)67)45(51)44(32)47(38)59)13-16-35(26)52-42(57)11-5-3-4-6-12-43(58)69-48-33-22-39-46-31(21-30-9-7-8-10-37(30)53-46)24-56(39)49(60)34(33)25-68-50(48)61/h7-10,13-23,48,59H,3-6,11-12,24-25,51H2,1-2H3,(H,52,57)(H,62,63,64)(H,65,66,67)/b55-54+/t48-/m0/s1.
What are the key properties of 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid has a molecular weight of 1001.06 g/mol, XLogP of 8.68, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 163874344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).