methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate

C21H23F5N4O6 — CID 66622567

IUPACmethyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate
SMILESCOC(=O)CCC[C@@H](COC(=O)Nc1cc(C(F)(F)F)on1)N(NCc1cccc(F)c1F)C(C)=O
InChIInChI=1S/C21H23F5N4O6/c1-12(31)30(27-10-13-5-3-7-15(22)19(13)23)14(6-4-8-18(32)34-2)11-35-20(33)28-17-9-16(36-29-17)21(24,25)26/h3,5,7,9,14,27H,4,6,8,10-11H2,1-2H3,(H,28,29,33)/t14-/m0/s1
InChIKeyAYVYZLWZRDHVGD-AWEZNQCLSA-N
MW522.43 g/mol
LogP3.79
Rot. Bonds11

About methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate

methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate (PubChem CID 66622567) has the molecular formula C21H23F5N4O6 and a molecular weight of 522.43 g/mol. Its IUPAC name is methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate
PubChem CID66622567
Molecular FormulaC21H23F5N4O6
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Namemethyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate
SMILESCOC(=O)CCC[C@@H](COC(=O)Nc1cc(C(F)(F)F)on1)N(NCc1cccc(F)c1F)C(C)=O
InChIInChI=1S/C21H23F5N4O6/c1-12(31)30(27-10-13-5-3-7-15(22)19(13)23)14(6-4-8-18(32)34-2)11-35-20(33)28-17-9-16(36-29-17)21(24,25)26/h3,5,7,9,14,27H,4,6,8,10-11H2,1-2H3,(H,28,29,33)/t14-/m0/s1
InChIKeyAYVYZLWZRDHVGD-AWEZNQCLSA-N
XLogP3.79
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate?
The IUPAC name of methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate (CID 66622567) is methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate.
What is the SMILES notation for methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate?
The canonical SMILES for methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate is COC(=O)CCC[C@@H](COC(=O)Nc1cc(C(F)(F)F)on1)N(NCc1cccc(F)c1F)C(C)=O.
What is the InChIKey of methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate?
The InChIKey is AYVYZLWZRDHVGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F5N4O6/c1-12(31)30(27-10-13-5-3-7-15(22)19(13)23)14(6-4-8-18(32)34-2)11-35-20(33)28-17-9-16(36-29-17)21(24,25)26/h3,5,7,9,14,27H,4,6,8,10-11H2,1-2H3,(H,28,29,33)/t14-/m0/s1.
What are the key properties of methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate?
methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate has a molecular weight of 522.43 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoate is sourced from PubChem (CID 66622567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).