tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate

C32H31BrN4O6S2 — CID 91322538

About tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate

tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate (PubChem CID 91322538) has the molecular formula C32H31BrN4O6S2 and a molecular weight of 711.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate
• PubChem CID: 91322538
• Molecular Formula: C32H31BrN4O6S2
• Molecular Weight: 711.66 g/mol
• Exact Mass: 710.09
• IUPAC Name: tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(Cc1ccccc1)N(O)C(=O)c1cc(Br)c(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)s1
• InChI: InChI=1S/C32H31BrN4O6S2/c1-32(2,3)43-31(39)35-20-22(18-21-10-6-4-7-11-21)37(40)30(38)27-19-26(33)28(44-27)24-14-16-34-29-25(24)15-17-36(29)45(41,42)23-12-8-5-9-13-23/h4-17,19,22,40H,18,20H2,1-3H3,(H,35,39)
• InChIKey: TZRSGYUMMIMNPL-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.66
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate (CID 91322538) is tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NCC(Cc1ccccc1)N(O)C(=O)c1cc(Br)c(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)s1.

What is the InChIKey of tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate?

The InChIKey is TZRSGYUMMIMNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN4O6S2/c1-32(2,3)43-31(39)35-20-22(18-21-10-6-4-7-11-21)37(40)30(38)27-19-26(33)28(44-27)24-14-16-34-29-25(24)15-17-36(29)45(41,42)23-12-8-5-9-13-23/h4-17,19,22,40H,18,20H2,1-3H3,(H,35,39).

What are the key properties of tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate?

tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate has a molecular weight of 711.66 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 91322538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).