tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide

C98H112N18O15S — CID 157270779

About tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide

tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide (PubChem CID 157270779) has the molecular formula C98H112N18O15S and a molecular weight of 1814.15 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide
• PubChem CID: 157270779
• Molecular Formula: C98H112N18O15S
• Molecular Weight: 1814.15 g/mol
• Exact Mass: 1812.83
• IUPAC Name: tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide
• SMILES: CNCCNC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C39H44N6O7S.C32H38N6O5.C27H30N6O3/c1-25-13-16-28(17-14-25)53(49,50)45-24-32(29-11-9-10-12-34(29)51-8)30-22-27(23-41-35(30)45)26-15-18-33(31(21-26)36(46)43(5)6)42-37(47)40-19-20-44(7)38(48)52-39(2,3)4;1-32(2,3)43-31(41)38(6)15-14-33-30(40)36-26-13-12-20(16-24(26)29(39)37(4)5)21-17-23-25(19-35-28(23)34-18-21)22-10-8-9-11-27(22)42-7;1-28-11-12-29-27(35)32-23-10-9-17(13-21(23)26(34)33(2)3)18-14-20-22(16-31-25(20)30-15-18)19-7-5-6-8-24(19)36-4/h9-18,21-24H,19-20H2,1-8H3,(H2,40,42,47);8-13,16-19H,14-15H2,1-7H3,(H,34,35)(H2,33,36,40);5-10,13-16,28H,11-12H2,1-4H3,(H,30,31)(H2,29,32,35)
• InChIKey: AYMWMQPAEBDMDY-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 392.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.15
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide?

The IUPAC name of tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide (CID 157270779) is tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide.

What is the SMILES notation for tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide?

The canonical SMILES for tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide is CNCCNC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)OC(C)(C)C)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide?

The InChIKey is AYMWMQPAEBDMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O7S.C32H38N6O5.C27H30N6O3/c1-25-13-16-28(17-14-25)53(49,50)45-24-32(29-11-9-10-12-34(29)51-8)30-22-27(23-41-35(30)45)26-15-18-33(31(21-26)36(46)43(5)6)42-37(47)40-19-20-44(7)38(48)52-39(2,3)4;1-32(2,3)43-31(41)38(6)15-14-33-30(40)36-26-13-12-20(16-24(26)29(39)37(4)5)21-17-23-25(19-35-28(23)34-18-21)22-10-8-9-11-27(22)42-7;1-28-11-12-29-27(35)32-23-10-9-17(13-21(23)26(34)33(2)3)18-14-20-22(16-31-25(20)30-15-18)19-7-5-6-8-24(19)36-4/h9-18,21-24H,19-20H2,1-8H3,(H2,40,42,47);8-13,16-19H,14-15H2,1-7H3,(H,34,35)(H2,33,36,40);5-10,13-16,28H,11-12H2,1-4H3,(H,30,31)(H2,29,32,35).

What are the key properties of tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide?

tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide has a molecular weight of 1814.15 g/mol, XLogP of 16.16, 26 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate;5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[2-(methylamino)ethylcarbamoylamino]benzamide is sourced from PubChem (CID 157270779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).