tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate

C54H66N10O6 — CID 177355326

About tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate (PubChem CID 177355326) has the molecular formula C54H66N10O6 and a molecular weight of 951.19 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate
• PubChem CID: 177355326
• Molecular Formula: C54H66N10O6
• Molecular Weight: 951.19 g/mol
• Exact Mass: 950.52
• IUPAC Name: tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC2CCC(=O)NC2=O)ccc1C(=O)N1CCN(CC2CCN(C(=O)c3ccc(C4CCN(Cc5cc6c(-c7ccc(NC(=O)OC(C)(C)C)nc7)ccnc6n5C)CC4)cc3)CC2)CC1
• InChI: InChI=1S/C54H66N10O6/c1-35-30-41(57-46-13-15-48(65)59-50(46)66)11-12-43(35)52(68)64-28-26-62(27-29-64)33-36-17-24-63(25-18-36)51(67)39-8-6-37(7-9-39)38-19-22-61(23-20-38)34-42-31-45-44(16-21-55-49(45)60(42)5)40-10-14-47(56-32-40)58-53(69)70-54(2,3)4/h6-12,14,16,21,30-32,36,38,46,57H,13,15,17-20,22-29,33-34H2,1-5H3,(H,56,58,69)(H,59,65,66)
• InChIKey: HJLNSQVKQVUBCS-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 174.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.19
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate (CID 177355326) is tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate is Cc1cc(NC2CCC(=O)NC2=O)ccc1C(=O)N1CCN(CC2CCN(C(=O)c3ccc(C4CCN(Cc5cc6c(-c7ccc(NC(=O)OC(C)(C)C)nc7)ccnc6n5C)CC4)cc3)CC2)CC1.

What is the InChIKey of tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate?

The InChIKey is HJLNSQVKQVUBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N10O6/c1-35-30-41(57-46-13-15-48(65)59-50(46)66)11-12-43(35)52(68)64-28-26-62(27-29-64)33-36-17-24-63(25-18-36)51(67)39-8-6-37(7-9-39)38-19-22-61(23-20-38)34-42-31-45-44(16-21-55-49(45)60(42)5)40-10-14-47(56-32-40)58-53(69)70-54(2,3)4/h6-12,14,16,21,30-32,36,38,46,57H,13,15,17-20,22-29,33-34H2,1-5H3,(H,56,58,69)(H,59,65,66).

What are the key properties of tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate?

tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 951.19 g/mol, XLogP of 7.20, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbenzoyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 177355326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).