tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate

C27H32N6O5S2 — CID 137452547

About tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate (PubChem CID 137452547) has the molecular formula C27H32N6O5S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
• PubChem CID: 137452547
• Molecular Formula: C27H32N6O5S2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.19
• IUPAC Name: tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
• SMILES: CNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)NC(=O)OC(C)(C)C)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
• InChI: InChI=1S/C27H32N6O5S2/c1-14(29-25(37)38-26(2,3)4)6-7-18-21-15(27(8-9-27)32-23(21)36)10-20(34)33(18)11-19-30-17(13-39-19)24-31-16(12-40-24)22(35)28-5/h10,12-14H,6-9,11H2,1-5H3,(H,28,35)(H,29,37)(H,32,36)/t14-/m0/s1
• InChIKey: ZKABMNACROGDSQ-AWEZNQCLSA-N
• XLogP: 3.41
• TPSA: 144.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate (CID 137452547) is tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate is CNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)NC(=O)OC(C)(C)C)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.

What is the InChIKey of tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?

The InChIKey is ZKABMNACROGDSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H32N6O5S2/c1-14(29-25(37)38-26(2,3)4)6-7-18-21-15(27(8-9-27)32-23(21)36)10-20(34)33(18)11-19-30-17(13-39-19)24-31-16(12-40-24)22(35)28-5/h10,12-14H,6-9,11H2,1-5H3,(H,28,35)(H,29,37)(H,32,36)/t14-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?

tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate has a molecular weight of 584.72 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate is sourced from PubChem (CID 137452547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).