tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride

C65H83Cl3N16O6 — CID 158782000

About tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride

tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride (PubChem CID 158782000) has the molecular formula C65H83Cl3N16O6 and a molecular weight of 1290.84 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride
• PubChem CID: 158782000
• Molecular Formula: C65H83Cl3N16O6
• Molecular Weight: 1290.84 g/mol
• Exact Mass: 1288.57
• IUPAC Name: tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride
• SMILES: CN(C)C/C=C/C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.CN(C)C/C=C/C(=O)N[C@@H]1CNC[C@H]1NC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.Cl.Cl.Cl
• InChI: InChI=1S/C35H44N8O4.C30H36N8O2.3ClH/c1-35(2,3)47-34(46)42-20-26(37-30(44)10-8-16-40(4)5)27(21-42)39-33(45)24-13-14-28-25(17-24)38-32(41(28)6)29-18-23-9-7-15-36-31(23)43(29)19-22-11-12-22;1-36(2)13-5-7-27(39)33-23-16-31-17-24(23)35-30(40)21-10-11-25-22(14-21)34-29(37(25)3)26-15-20-6-4-12-32-28(20)38(26)18-19-8-9-19;;;/h7-10,13-15,17-18,22,26-27H,11-12,16,19-21H2,1-6H3,(H,37,44)(H,39,45);4-7,10-12,14-15,19,23-24,31H,8-9,13,16-18H2,1-3H3,(H,33,39)(H,35,40);3*1H/b10-8+;7-5+;;;/t26-,27-;23-,24-;;;/m11.../s1
• InChIKey: LBKBWAKSDLDFEJ-MJHAOMSFSA-N
• XLogP: 7.52
• TPSA: 235.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.84
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride?

The IUPAC name of tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride (CID 158782000) is tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride.

What is the SMILES notation for tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride?

The canonical SMILES for tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride is CN(C)C/C=C/C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.CN(C)C/C=C/C(=O)N[C@@H]1CNC[C@H]1NC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.Cl.Cl.Cl.

What is the InChIKey of tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride?

The InChIKey is LBKBWAKSDLDFEJ-MJHAOMSFSA-N. The full InChI is InChI=1S/C35H44N8O4.C30H36N8O2.3ClH/c1-35(2,3)47-34(46)42-20-26(37-30(44)10-8-16-40(4)5)27(21-42)39-33(45)24-13-14-28-25(17-24)38-32(41(28)6)29-18-23-9-7-15-36-31(23)43(29)19-22-11-12-22;1-36(2)13-5-7-27(39)33-23-16-31-17-24(23)35-30(40)21-10-11-25-22(14-21)34-29(37(25)3)26-15-20-6-4-12-32-28(20)38(26)18-19-8-9-19;;;/h7-10,13-15,17-18,22,26-27H,11-12,16,19-21H2,1-6H3,(H,37,44)(H,39,45);4-7,10-12,14-15,19,23-24,31H,8-9,13,16-18H2,1-3H3,(H,33,39)(H,35,40);3*1H/b10-8+;7-5+;;;/t26-,27-;23-,24-;;;/m11.../s1.

What are the key properties of tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride?

tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride has a molecular weight of 1290.84 g/mol, XLogP of 7.52, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]amino]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidine-1-carboxylate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(3R,4R)-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide;trihydrochloride is sourced from PubChem (CID 158782000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).