tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H33F3N6O6S — CID 59713244

About tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59713244) has the molecular formula C21H33F3N6O6S and a molecular weight of 554.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59713244
• Molecular Formula: C21H33F3N6O6S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.21
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1
• InChI: InChI=1S/C21H33F3N6O6S/c1-10(2)13(28-19(35)36-20(3,4)5)16(33)27-11(7-6-8-26-17(25)34)15(32)30-18-29-14(21(22,23)24)12(9-31)37-18/h10-11,13,31H,6-9H2,1-5H3,(H,27,33)(H,28,35)(H3,25,26,34)(H,29,30,32)/t11-,13-/m1/s1
• InChIKey: ZKORLQGBVMEGLV-DGCLKSJQSA-N
• XLogP: 2.08
• TPSA: 184.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59713244) is tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZKORLQGBVMEGLV-DGCLKSJQSA-N. The full InChI is InChI=1S/C21H33F3N6O6S/c1-10(2)13(28-19(35)36-20(3,4)5)16(33)27-11(7-6-8-26-17(25)34)15(32)30-18-29-14(21(22,23)24)12(9-31)37-18/h10-11,13,31H,6-9H2,1-5H3,(H,27,33)(H,28,35)(H3,25,26,34)(H,29,30,32)/t11-,13-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 554.59 g/mol, XLogP of 2.08, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59713244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).