9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate

C77H79N22O14S- — CID 101264479

IUPAC9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(N=C(O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCCCCC/N=C(\S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1
InChIInChI=1S/C77H80N22O14S/c1-92-26-25-78-65(92)73(108)91-62-41-99(8)67(90-62)75(110)86-47-32-57(96(5)39-47)71(106)83-44-29-55(94(3)36-44)69(104)80-24-14-15-63(102)88-61-40-98(7)66(89-61)74(109)85-46-31-58(97(6)38-46)72(107)84-45-30-56(95(4)37-45)70(105)82-43-28-54(93(2)35-43)68(103)79-22-12-10-9-11-13-23-81-77(114)87-42-16-19-50(53(27-42)76(111)112)64-51-20-17-48(100)33-59(51)113-60-34-49(101)18-21-52(60)64/h16-21,25-41,100H,9-15,22-24H2,1-8H3,(H,79,103)(H,80,104)(H,82,105)(H,83,106)(H,84,107)(H,85,109)(H,86,110)(H,88,102)(H,91,108)(H,111,112)(H2,81,87,114)/p-1
InChIKeyPNJIXWZBDCANNE-UHFFFAOYSA-M
MW1568.69 g/mol
LogP8.62
Rot. Bonds30

About 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate

9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate (PubChem CID 101264479) has the molecular formula C77H79N22O14S- and a molecular weight of 1568.69 g/mol. Its IUPAC name is 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate
PubChem CID101264479
Molecular FormulaC77H79N22O14S-
Molecular Weight1568.69 g/mol
Exact Mass1567.59
IUPAC Name9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(N=C(O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCCCCC/N=C(\S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1
InChIInChI=1S/C77H80N22O14S/c1-92-26-25-78-65(92)73(108)91-62-41-99(8)67(90-62)75(110)86-47-32-57(96(5)39-47)71(106)83-44-29-55(94(3)36-44)69(104)80-24-14-15-63(102)88-61-40-98(7)66(89-61)74(109)85-46-31-58(97(6)38-46)72(107)84-45-30-56(95(4)37-45)70(105)82-43-28-54(93(2)35-43)68(103)79-22-12-10-9-11-13-23-81-77(114)87-42-16-19-50(53(27-42)76(111)112)64-51-20-17-48(100)33-59(51)113-60-34-49(101)18-21-52(60)64/h16-21,25-41,100H,9-15,22-24H2,1-8H3,(H,79,103)(H,80,104)(H,82,105)(H,83,106)(H,84,107)(H,85,109)(H,86,110)(H,88,102)(H,91,108)(H,111,112)(H2,81,87,114)/p-1
InChIKeyPNJIXWZBDCANNE-UHFFFAOYSA-M
XLogP8.62
TPSA458.46 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.69
LogP ≤ 58.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate?
The IUPAC name of 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate (CID 101264479) is 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate?
The canonical SMILES for 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(N=C(O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCCCCC/N=C(\S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1.
What is the InChIKey of 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate?
The InChIKey is PNJIXWZBDCANNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C77H80N22O14S/c1-92-26-25-78-65(92)73(108)91-62-41-99(8)67(90-62)75(110)86-47-32-57(96(5)39-47)71(106)83-44-29-55(94(3)36-44)69(104)80-24-14-15-63(102)88-61-40-98(7)66(89-61)74(109)85-46-31-58(97(6)38-46)72(107)84-45-30-56(95(4)37-45)70(105)82-43-28-54(93(2)35-43)68(103)79-22-12-10-9-11-13-23-81-77(114)87-42-16-19-50(53(27-42)76(111)112)64-51-20-17-48(100)33-59(51)113-60-34-49(101)18-21-52(60)64/h16-21,25-41,100H,9-15,22-24H2,1-8H3,(H,79,103)(H,80,104)(H,82,105)(H,83,106)(H,84,107)(H,85,109)(H,86,110)(H,88,102)(H,91,108)(H,111,112)(H2,81,87,114)/p-1.
What are the key properties of 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate?
9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate has a molecular weight of 1568.69 g/mol, XLogP of 8.62, 30 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-carboxy-4-[[N-[7-[[4-[[4-[[4-[[4-[[1-hydroxy-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butylidene]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]heptyl]-C-sulfanylcarbonimidoyl]amino]phenyl]-6-oxoxanthen-3-olate is sourced from PubChem (CID 101264479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).