N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide

C39H44N8O6S — CID 164555249

About N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide

N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide (PubChem CID 164555249) has the molecular formula C39H44N8O6S and a molecular weight of 752.90 g/mol. Its IUPAC name is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide
• PubChem CID: 164555249
• Molecular Formula: C39H44N8O6S
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.31
• IUPAC Name: N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)CCC(=O)NS(=O)(=O)c5ccccc5)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C39H44N8O6S/c1-22(41-34(48)15-16-35(49)44-54(51,52)28-7-5-4-6-8-28)30-13-11-25-17-32(45(38(25)42-30)21-24-9-10-24)37-23(2)46-33(43-37)18-26(19-36(46)53-3)39(50)47-27-12-14-31(47)29(40)20-27/h4-8,11,13,17-19,22,24,27,29,31H,9-10,12,14-16,20-21,40H2,1-3H3,(H,41,48)(H,44,49)/t22-,27+,29-,31-/m1/s1
• InChIKey: AWLWGEWTGVCELL-IAVHNDNQSA-N
• XLogP: 4.24
• TPSA: 183.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.90
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide?

The IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide (CID 164555249) is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide.

What is the SMILES notation for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide?

The canonical SMILES for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)CCC(=O)NS(=O)(=O)c5ccccc5)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide?

The InChIKey is AWLWGEWTGVCELL-IAVHNDNQSA-N. The full InChI is InChI=1S/C39H44N8O6S/c1-22(41-34(48)15-16-35(49)44-54(51,52)28-7-5-4-6-8-28)30-13-11-25-17-32(45(38(25)42-30)21-24-9-10-24)37-23(2)46-33(43-37)18-26(19-36(46)53-3)39(50)47-27-12-14-31(47)29(40)20-27/h4-8,11,13,17-19,22,24,27,29,31H,9-10,12,14-16,20-21,40H2,1-3H3,(H,41,48)(H,44,49)/t22-,27+,29-,31-/m1/s1.

What are the key properties of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide?

N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide has a molecular weight of 752.90 g/mol, XLogP of 4.24, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-N'-(benzenesulfonyl)butanediamide is sourced from PubChem (CID 164555249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).