tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate

C29H37N7O4S2 — CID 59732767

About tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate

tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 59732767) has the molecular formula C29H37N7O4S2 and a molecular weight of 611.79 g/mol. Its IUPAC name is tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate
• PubChem CID: 59732767
• Molecular Formula: C29H37N7O4S2
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.23
• IUPAC Name: tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate
• SMILES: Cc1ccc(NC(=O)Nc2nc(CSc3nnc(CNC(=O)OC(C)(C)C)n3C3CC3)cs2)c(C(=O)C2CCCC2)c1
• InChI: InChI=1S/C29H37N7O4S2/c1-17-9-12-22(21(13-17)24(37)18-7-5-6-8-18)32-25(38)33-26-31-19(15-41-26)16-42-27-35-34-23(36(27)20-10-11-20)14-30-28(39)40-29(2,3)4/h9,12-13,15,18,20H,5-8,10-11,14,16H2,1-4H3,(H,30,39)(H2,31,32,33,38)
• InChIKey: YAPIXLKLLFBAMG-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate (CID 59732767) is tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate is Cc1ccc(NC(=O)Nc2nc(CSc3nnc(CNC(=O)OC(C)(C)C)n3C3CC3)cs2)c(C(=O)C2CCCC2)c1.

What is the InChIKey of tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate?

The InChIKey is YAPIXLKLLFBAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4S2/c1-17-9-12-22(21(13-17)24(37)18-7-5-6-8-18)32-25(38)33-26-31-19(15-41-26)16-42-27-35-34-23(36(27)20-10-11-20)14-30-28(39)40-29(2,3)4/h9,12-13,15,18,20H,5-8,10-11,14,16H2,1-4H3,(H,30,39)(H2,31,32,33,38).

What are the key properties of tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate?

tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 611.79 g/mol, XLogP of 6.71, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 59732767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).