[[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid

C20H30FN5O5 — CID 174456702

IUPAC[[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid
SMILES[H]/N=C(\CC(C)NC(=O)OC(C)(C)C)c1cc(NC(C)C)c(C(=O)NNC(=O)O)cc1F
InChIInChI=1S/C20H30FN5O5/c1-10(2)23-16-9-12(14(21)8-13(16)17(27)25-26-18(28)29)15(22)7-11(3)24-19(30)31-20(4,5)6/h8-11,22-23,26H,7H2,1-6H3,(H,24,30)(H,25,27)(H,28,29)/b22-15+
InChIKeyGQDUOWKLRCQACW-PXLXIMEGSA-N
MW439.49 g/mol
LogP3.23
Rot. Bonds7

About [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid

[[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid (PubChem CID 174456702) has the molecular formula C20H30FN5O5 and a molecular weight of 439.49 g/mol. Its IUPAC name is [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid
PubChem CID174456702
Molecular FormulaC20H30FN5O5
Molecular Weight439.49 g/mol
Exact Mass439.22
IUPAC Name[[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid
SMILES[H]/N=C(\CC(C)NC(=O)OC(C)(C)C)c1cc(NC(C)C)c(C(=O)NNC(=O)O)cc1F
InChIInChI=1S/C20H30FN5O5/c1-10(2)23-16-9-12(14(21)8-13(16)17(27)25-26-18(28)29)15(22)7-11(3)24-19(30)31-20(4,5)6/h8-11,22-23,26H,7H2,1-6H3,(H,24,30)(H,25,27)(H,28,29)/b22-15+
InChIKeyGQDUOWKLRCQACW-PXLXIMEGSA-N
XLogP3.23
TPSA152.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid 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 [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid?
The IUPAC name of [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid (CID 174456702) is [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid.
What is the SMILES notation for [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid?
The canonical SMILES for [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid is [H]/N=C(\CC(C)NC(=O)OC(C)(C)C)c1cc(NC(C)C)c(C(=O)NNC(=O)O)cc1F.
What is the InChIKey of [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid?
The InChIKey is GQDUOWKLRCQACW-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H30FN5O5/c1-10(2)23-16-9-12(14(21)8-13(16)17(27)25-26-18(28)29)15(22)7-11(3)24-19(30)31-20(4,5)6/h8-11,22-23,26H,7H2,1-6H3,(H,24,30)(H,25,27)(H,28,29)/b22-15+.
What are the key properties of [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid?
[[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid has a molecular weight of 439.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid is sourced from PubChem (CID 174456702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).