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

C16H24F3N5O5S — CID 59713255

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

tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 59713255) has the molecular formula C16H24F3N5O5S and a molecular weight of 455.46 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 59713255
• Molecular Formula: C16H24F3N5O5S
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.15
• IUPAC Name: tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1
• InChI: InChI=1S/C16H24F3N5O5S/c1-15(2,3)29-14(28)22-8(5-4-6-21-12(20)27)11(26)24-13-23-10(16(17,18)19)9(7-25)30-13/h8,25H,4-7H2,1-3H3,(H,22,28)(H3,20,21,27)(H,23,24,26)/t8-/m1/s1
• InChIKey: VERKSMGXDFRPSM-MRVPVSSYSA-N
• XLogP: 1.93
• TPSA: 155.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 59713255) is tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=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)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is VERKSMGXDFRPSM-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H24F3N5O5S/c1-15(2,3)29-14(28)22-8(5-4-6-21-12(20)27)11(26)24-13-23-10(16(17,18)19)9(7-25)30-13/h8,25H,4-7H2,1-3H3,(H,22,28)(H3,20,21,27)(H,23,24,26)/t8-/m1/s1.

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

tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 455.46 g/mol, XLogP of 1.93, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59713255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).