tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C33H32N4O6S — CID 165404855

About tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 165404855) has the molecular formula C33H32N4O6S and a molecular weight of 612.71 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 165404855
• Molecular Formula: C33H32N4O6S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.20
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C33H32N4O6S/c1-33(2,3)43-32(40)36-29(21-22-9-15-25(38)16-10-22)31(39)35-24-13-11-23(12-14-24)27-17-19-34-30-28(27)18-20-37(30)44(41,42)26-7-5-4-6-8-26/h4-20,29,38H,21H2,1-3H3,(H,35,39)(H,36,40)/t29-/m1/s1
• InChIKey: GXQWERQDTCWCSU-GDLZYMKVSA-N
• XLogP: 5.72
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 165404855) is tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is GXQWERQDTCWCSU-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H32N4O6S/c1-33(2,3)43-32(40)36-29(21-22-9-15-25(38)16-10-22)31(39)35-24-13-11-23(12-14-24)27-17-19-34-30-28(27)18-20-37(30)44(41,42)26-7-5-4-6-8-26/h4-20,29,38H,21H2,1-3H3,(H,35,39)(H,36,40)/t29-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 612.71 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 165404855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).