tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate

C26H28N8O5S2 — CID 178139190

About tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate

tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate (PubChem CID 178139190) has the molecular formula C26H28N8O5S2 and a molecular weight of 596.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate
• PubChem CID: 178139190
• Molecular Formula: C26H28N8O5S2
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.16
• IUPAC Name: tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)CCc5nncs5)c(=O)n43)cc2cn1
• InChI: InChI=1S/C26H28N8O5S2/c1-26(2,3)39-25(38)32-19-9-18-14(10-27-19)8-15(41-18)11-29-23(36)17-4-5-20-28-12-16(24(37)34(17)20)31-21(35)6-7-22-33-30-13-40-22/h8-10,12-13,17H,4-7,11H2,1-3H3,(H,29,36)(H,31,35)(H,27,32,38)/t17-/m0/s1
• InChIKey: PJLZEUMYXVYEHT-KRWDZBQOSA-N
• XLogP: 3.43
• TPSA: 170.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate (CID 178139190) is tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1cc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)CCc5nncs5)c(=O)n43)cc2cn1.

What is the InChIKey of tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate?

The InChIKey is PJLZEUMYXVYEHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N8O5S2/c1-26(2,3)39-25(38)32-19-9-18-14(10-27-19)8-15(41-18)11-29-23(36)17-4-5-20-28-12-16(24(37)34(17)20)31-21(35)6-7-22-33-30-13-40-22/h8-10,12-13,17H,4-7,11H2,1-3H3,(H,29,36)(H,31,35)(H,27,32,38)/t17-/m0/s1.

What are the key properties of tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate?

tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate has a molecular weight of 596.70 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[[(6S)-4-oxo-3-[3-(1,3,4-thiadiazol-2-yl)propanoylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate is sourced from PubChem (CID 178139190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).