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

C28H33N5O5S2 — CID 165404676

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

tert-butyl N-[(2S)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 165404676) has the molecular formula C28H33N5O5S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 165404676
• Molecular Formula: C28H33N5O5S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.19
• IUPAC Name: tert-butyl N-[(2S)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cc2c(-c3csc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)n3)ccnc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H33N5O5S2/c1-17-15-20-19(13-14-29-23(20)33(17)40(36,37)18-11-9-8-10-12-18)21-16-39-25(30-21)32-24(34)22(27(2,3)4)31-26(35)38-28(5,6)7/h8-16,22H,1-7H3,(H,31,35)(H,30,32,34)/t22-/m1/s1
• InChIKey: WMELCXJCYITCAW-JOCHJYFZSA-N
• XLogP: 5.58
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• 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-[(2S)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 165404676) is tert-butyl N-[(2S)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is WMELCXJCYITCAW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33N5O5S2/c1-17-15-20-19(13-14-29-23(20)33(17)40(36,37)18-11-9-8-10-12-18)21-16-39-25(30-21)32-24(34)22(27(2,3)4)31-26(35)38-28(5,6)7/h8-16,22H,1-7H3,(H,31,35)(H,30,32,34)/t22-/m1/s1.

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

tert-butyl N-[(2S)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 583.74 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 165404676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).