[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate

C76H78N14O17S3 — CID 91431049

IUPAC[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate
SMILESCCS(=O)(=O)Nc1cccc2c(O)c(NC(=O)C(C)C)cc(Oc3ccc(NC(=O)CC(C)C)cc3)c12.CN(C)C(=O)Oc1cc(NC(=O)c2ccccc2NS(C)(=O)=O)c(O)c2c1NC(=O)CC2(C)C.[C-]#[N+]c1c(OC(=O)N(c2ccccc2)c2ccccc2)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1[N+]#[C-]
InChIInChI=1S/C27H19N7O4S.C27H33N3O6S.C22H26N4O7S/c1-28-22-23(38-27(35)33(20-13-6-4-7-14-20)21-15-8-5-9-16-21)26-31-30-24(34(26)25(22)29-2)18-11-10-12-19(17-18)32-39(3,36)37;1-6-37(34,35)30-21-9-7-8-20-25(21)23(15-22(26(20)32)29-27(33)17(4)5)36-19-12-10-18(11-13-19)28-24(31)14-16(2)3;1-22(2)11-16(27)24-18-15(33-21(30)26(3)4)10-14(19(28)17(18)22)23-20(29)12-8-6-7-9-13(12)25-34(5,31)32/h4-17,31-32H,3H3;7-13,15-17,30,32H,6,14H2,1-5H3,(H,28,31)(H,29,33);6-10,25,28H,11H2,1-5H3,(H,23,29)(H,24,27)
InChIKeyQORBFASYWFTYRH-UHFFFAOYSA-N
MW1555.74 g/mol
LogP14.51
Rot. Bonds21

About [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate

[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate (PubChem CID 91431049) has the molecular formula C76H78N14O17S3 and a molecular weight of 1555.74 g/mol. Its IUPAC name is [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate
PubChem CID91431049
Molecular FormulaC76H78N14O17S3
Molecular Weight1555.74 g/mol
Exact Mass1554.48
IUPAC Name[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate
SMILESCCS(=O)(=O)Nc1cccc2c(O)c(NC(=O)C(C)C)cc(Oc3ccc(NC(=O)CC(C)C)cc3)c12.CN(C)C(=O)Oc1cc(NC(=O)c2ccccc2NS(C)(=O)=O)c(O)c2c1NC(=O)CC2(C)C.[C-]#[N+]c1c(OC(=O)N(c2ccccc2)c2ccccc2)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1[N+]#[C-]
InChIInChI=1S/C27H19N7O4S.C27H33N3O6S.C22H26N4O7S/c1-28-22-23(38-27(35)33(20-13-6-4-7-14-20)21-15-8-5-9-16-21)26-31-30-24(34(26)25(22)29-2)18-11-10-12-19(17-18)32-39(3,36)37;1-6-37(34,35)30-21-9-7-8-20-25(21)23(15-22(26(20)32)29-27(33)17(4)5)36-19-12-10-18(11-13-19)28-24(31)14-16(2)3;1-22(2)11-16(27)24-18-15(33-21(30)26(3)4)10-14(19(28)17(18)22)23-20(29)12-8-6-7-9-13(12)25-34(5,31)32/h4-17,31-32H,3H3;7-13,15-17,30,32H,6,14H2,1-5H3,(H,28,31)(H,29,33);6-10,25,28H,11H2,1-5H3,(H,23,29)(H,24,27)
InChIKeyQORBFASYWFTYRH-UHFFFAOYSA-N
XLogP14.51
TPSA405.49 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001555.74
LogP ≤ 514.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate?
The IUPAC name of [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate (CID 91431049) is [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate is CCS(=O)(=O)Nc1cccc2c(O)c(NC(=O)C(C)C)cc(Oc3ccc(NC(=O)CC(C)C)cc3)c12.CN(C)C(=O)Oc1cc(NC(=O)c2ccccc2NS(C)(=O)=O)c(O)c2c1NC(=O)CC2(C)C.[C-]#[N+]c1c(OC(=O)N(c2ccccc2)c2ccccc2)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1[N+]#[C-].
What is the InChIKey of [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate?
The InChIKey is QORBFASYWFTYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O4S.C27H33N3O6S.C22H26N4O7S/c1-28-22-23(38-27(35)33(20-13-6-4-7-14-20)21-15-8-5-9-16-21)26-31-30-24(34(26)25(22)29-2)18-11-10-12-19(17-18)32-39(3,36)37;1-6-37(34,35)30-21-9-7-8-20-25(21)23(15-22(26(20)32)29-27(33)17(4)5)36-19-12-10-18(11-13-19)28-24(31)14-16(2)3;1-22(2)11-16(27)24-18-15(33-21(30)26(3)4)10-14(19(28)17(18)22)23-20(29)12-8-6-7-9-13(12)25-34(5,31)32/h4-17,31-32H,3H3;7-13,15-17,30,32H,6,14H2,1-5H3,(H,28,31)(H,29,33);6-10,25,28H,11H2,1-5H3,(H,23,29)(H,24,27).
What are the key properties of [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate?
[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate has a molecular weight of 1555.74 g/mol, XLogP of 14.51, 21 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 91431049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).