tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

C36H43N7O5 — CID 134219465

About tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 134219465) has the molecular formula C36H43N7O5 and a molecular weight of 653.78 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• PubChem CID: 134219465
• Molecular Formula: C36H43N7O5
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.33
• IUPAC Name: tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• SMILES: C=CC(=O)N(C)[C@@H]1C[C@@H]2CN(C(=O)c3cc(OC)c4c(c3)nc(-c3cc5cccnc5n3CC3CC3)n4C)[C@H]1[C@@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H43N7O5/c1-8-28(44)40(5)25-16-23-19-43(31(25)29(23)39-35(46)48-36(2,3)4)34(45)22-14-24-30(27(17-22)47-7)41(6)33(38-24)26-15-21-10-9-13-37-32(21)42(26)18-20-11-12-20/h8-10,13-15,17,20,23,25,29,31H,1,11-12,16,18-19H2,2-7H3,(H,39,46)/t23-,25-,29-,31-/m1/s1
• InChIKey: SUGIBKBJGQEXGM-RDWHIKKYSA-N
• XLogP: 4.76
• TPSA: 123.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 134219465) is tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is C=CC(=O)N(C)[C@@H]1C[C@@H]2CN(C(=O)c3cc(OC)c4c(c3)nc(-c3cc5cccnc5n3CC3CC3)n4C)[C@H]1[C@@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The InChIKey is SUGIBKBJGQEXGM-RDWHIKKYSA-N. The full InChI is InChI=1S/C36H43N7O5/c1-8-28(44)40(5)25-16-23-19-43(31(25)29(23)39-35(46)48-36(2,3)4)34(45)22-14-24-30(27(17-22)47-7)41(6)33(38-24)26-15-21-10-9-13-37-32(21)42(26)18-20-11-12-20/h8-10,13-15,17,20,23,25,29,31H,1,11-12,16,18-19H2,2-7H3,(H,39,46)/t23-,25-,29-,31-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 653.78 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-[methyl(prop-2-enoyl)amino]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 134219465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).