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

C27H31N5O5S2 — CID 165404867

About tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 165404867) has the molecular formula C27H31N5O5S2 and a molecular weight of 569.71 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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 165404867
• Molecular Formula: C27H31N5O5S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.18
• IUPAC Name: tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cc2c(-c3csc(NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)n3)ccnc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H31N5O5S2/c1-16(2)22(30-26(34)37-27(4,5)6)24(33)31-25-29-21(15-38-25)19-12-13-28-23-20(19)14-17(3)32(23)39(35,36)18-10-8-7-9-11-18/h7-16,22H,1-6H3,(H,30,34)(H,29,31,33)/t22-/m1/s1
• InChIKey: ZDMIWEVCNNZFJA-JOCHJYFZSA-N
• XLogP: 5.19
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.19
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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 165404867) is tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cc2c(-c3csc(NC(=O)[C@H](NC(=O)OC(C)(C)C)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]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZDMIWEVCNNZFJA-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N5O5S2/c1-16(2)22(30-26(34)37-27(4,5)6)24(33)31-25-29-21(15-38-25)19-12-13-28-23-20(19)14-17(3)32(23)39(35,36)18-10-8-7-9-11-18/h7-16,22H,1-6H3,(H,30,34)(H,29,31,33)/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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 569.71 g/mol, XLogP of 5.19, 7 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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 165404867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).