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

C35H41N7O5 — CID 153429464

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

tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 153429464) has the molecular formula C35H41N7O5 and a molecular weight of 639.76 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• PubChem CID: 153429464
• Molecular Formula: C35H41N7O5
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.32
• IUPAC Name: tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• SMILES: C=CC(=O)N[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/C35H41N7O5/c1-7-27(43)37-24-14-22-18-42(30(24)28(22)39-34(45)47-35(2,3)4)33(44)21-13-23-29(26(16-21)46-6)40(5)32(38-23)25-15-20-9-8-12-36-31(20)41(25)17-19-10-11-19/h7-9,12-13,15-16,19,22,24,28,30H,1,10-11,14,17-18H2,2-6H3,(H,37,43)(H,39,45)/t22-,24+,28-,30-/m1/s1
• InChIKey: JMFNCZMGGNIHSU-HHMXAWFKSA-N
• XLogP: 4.42
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 153429464) is tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is C=CC(=O)N[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-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The InChIKey is JMFNCZMGGNIHSU-HHMXAWFKSA-N. The full InChI is InChI=1S/C35H41N7O5/c1-7-27(43)37-24-14-22-18-42(30(24)28(22)39-34(45)47-35(2,3)4)33(44)21-13-23-29(26(16-21)46-6)40(5)32(38-23)25-15-20-9-8-12-36-31(20)41(25)17-19-10-11-19/h7-9,12-13,15-16,19,22,24,28,30H,1,10-11,14,17-18H2,2-6H3,(H,37,43)(H,39,45)/t22-,24+,28-,30-/m1/s1.

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

tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 639.76 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 153429464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).