tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate

C32H39N5O6S — CID 158870083

About tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate

tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate (PubChem CID 158870083) has the molecular formula C32H39N5O6S and a molecular weight of 621.76 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate
• PubChem CID: 158870083
• Molecular Formula: C32H39N5O6S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.26
• IUPAC Name: tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate
• SMILES: Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H](OS(C)(=O)=O)[C@@H](CC(=O)OC(C)(C)C)C3)ccc21
• InChI: InChI=1S/C32H39N5O6S/c1-32(2,3)42-28(38)17-23-19-36(14-12-27(23)43-44(5,40)41)31(39)22-10-11-25-24(15-22)34-30(35(25)4)26-16-21-7-6-13-33-29(21)37(26)18-20-8-9-20/h6-7,10-11,13,15-16,20,23,27H,8-9,12,14,17-19H2,1-5H3/t23-,27-/m0/s1
• InChIKey: OQUVJBGBGMNSFW-HOFKKMOUSA-N
• XLogP: 4.54
• TPSA: 125.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate (CID 158870083) is tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H](OS(C)(=O)=O)[C@@H](CC(=O)OC(C)(C)C)C3)ccc21.

What is the InChIKey of tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate?

The InChIKey is OQUVJBGBGMNSFW-HOFKKMOUSA-N. The full InChI is InChI=1S/C32H39N5O6S/c1-32(2,3)42-28(38)17-23-19-36(14-12-27(23)43-44(5,40)41)31(39)22-10-11-25-24(15-22)34-30(35(25)4)26-16-21-7-6-13-33-29(21)37(26)18-20-8-9-20/h6-7,10-11,13,15-16,20,23,27H,8-9,12,14,17-19H2,1-5H3/t23-,27-/m0/s1.

What are the key properties of tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate?

tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate has a molecular weight of 621.76 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-methylsulfonyloxypiperidin-3-yl]acetate is sourced from PubChem (CID 158870083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).