[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid

C28H39F3N6O6S — CID 87852697

IUPAC[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)(N(C(=O)O)C(C)(C)C)C(C)(C)C)cc2)c(CN(C)C(=O)C(F)(F)F)s1
InChIInChI=1S/C28H39F3N6O6S/c1-16(38)32-22-33-19(20(44-22)15-36(8)21(39)27(29,30)31)14-11-17-9-12-18(13-10-17)34-28(25(2,3)4,35-23(40)41)37(24(42)43)26(5,6)7/h9-10,12-13,34-35H,11,14-15H2,1-8H3,(H,40,41)(H,42,43)(H,32,33,38)
InChIKeyLKHAHXHJXDTORH-UHFFFAOYSA-N
MW644.72 g/mol
LogP5.57
Rot. Bonds10

About [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid

[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid (PubChem CID 87852697) has the molecular formula C28H39F3N6O6S and a molecular weight of 644.72 g/mol. Its IUPAC name is [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid
PubChem CID87852697
Molecular FormulaC28H39F3N6O6S
Molecular Weight644.72 g/mol
Exact Mass644.26
IUPAC Name[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)(N(C(=O)O)C(C)(C)C)C(C)(C)C)cc2)c(CN(C)C(=O)C(F)(F)F)s1
InChIInChI=1S/C28H39F3N6O6S/c1-16(38)32-22-33-19(20(44-22)15-36(8)21(39)27(29,30)31)14-11-17-9-12-18(13-10-17)34-28(25(2,3)4,35-23(40)41)37(24(42)43)26(5,6)7/h9-10,12-13,34-35H,11,14-15H2,1-8H3,(H,40,41)(H,42,43)(H,32,33,38)
InChIKeyLKHAHXHJXDTORH-UHFFFAOYSA-N
XLogP5.57
TPSA164.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 55.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid?
The IUPAC name of [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid (CID 87852697) is [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid is CC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)(N(C(=O)O)C(C)(C)C)C(C)(C)C)cc2)c(CN(C)C(=O)C(F)(F)F)s1.
What is the InChIKey of [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid?
The InChIKey is LKHAHXHJXDTORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N6O6S/c1-16(38)32-22-33-19(20(44-22)15-36(8)21(39)27(29,30)31)14-11-17-9-12-18(13-10-17)34-28(25(2,3)4,35-23(40)41)37(24(42)43)26(5,6)7/h9-10,12-13,34-35H,11,14-15H2,1-8H3,(H,40,41)(H,42,43)(H,32,33,38).
What are the key properties of [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid?
[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid has a molecular weight of 644.72 g/mol, XLogP of 5.57, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87852697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).