tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H33N5O5S2 — CID 165404625

About tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 165404625) has the molecular formula C28H33N5O5S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 165404625
• Molecular Formula: C28H33N5O5S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.19
• IUPAC Name: tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: Cc1cc2c(-c3csc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)n3)ccnc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H33N5O5S2/c1-17(2)14-22(31-27(35)38-28(4,5)6)25(34)32-26-30-23(16-39-26)20-12-13-29-24-21(20)15-18(3)33(24)40(36,37)19-10-8-7-9-11-19/h7-13,15-17,22H,14H2,1-6H3,(H,31,35)(H,30,32,34)/t22-/m1/s1
• InChIKey: YNQWCRVDIJDKAO-JOCHJYFZSA-N
• XLogP: 5.58
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 165404625) is tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cc2c(-c3csc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)n3)ccnc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is YNQWCRVDIJDKAO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33N5O5S2/c1-17(2)14-22(31-27(35)38-28(4,5)6)25(34)32-26-30-23(16-39-26)20-12-13-29-24-21(20)15-18(3)33(24)40(36,37)19-10-8-7-9-11-19/h7-13,15-17,22H,14H2,1-6H3,(H,31,35)(H,30,32,34)/t22-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 583.74 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 165404625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).