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

C21H30FN5O5 — CID 174456701

IUPAC[[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
SMILES[H]/N=C(\CC(C)NC(=O)OC(C)(C)C)c1cc(NC2CCC2)c(C(=O)NNC(=O)O)cc1F
InChIInChI=1S/C21H30FN5O5/c1-11(24-20(31)32-21(2,3)4)8-16(23)13-10-17(25-12-6-5-7-12)14(9-15(13)22)18(28)26-27-19(29)30/h9-12,23,25,27H,5-8H2,1-4H3,(H,24,31)(H,26,28)(H,29,30)/b23-16+
InChIKeyNUCFNPZEUVJNCU-XQNSMLJCSA-N
MW451.50 g/mol
LogP3.37
Rot. Bonds7

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

[[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (PubChem CID 174456701) has the molecular formula C21H30FN5O5 and a molecular weight of 451.50 g/mol. Its IUPAC name is [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
PubChem CID174456701
Molecular FormulaC21H30FN5O5
Molecular Weight451.50 g/mol
Exact Mass451.22
IUPAC Name[[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
SMILES[H]/N=C(\CC(C)NC(=O)OC(C)(C)C)c1cc(NC2CCC2)c(C(=O)NNC(=O)O)cc1F
InChIInChI=1S/C21H30FN5O5/c1-11(24-20(31)32-21(2,3)4)8-16(23)13-10-17(25-12-6-5-7-12)14(9-15(13)22)18(28)26-27-19(29)30/h9-12,23,25,27H,5-8H2,1-4H3,(H,24,31)(H,26,28)(H,29,30)/b23-16+
InChIKeyNUCFNPZEUVJNCU-XQNSMLJCSA-N
XLogP3.37
TPSA152.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 53.37
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 [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid with MolForge

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Related Compounds

[[4-[4-Amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
CID 174442701
[[3-Chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
CID 174442706
N-[[4-butanimidoyl-2-(cyclopropylamino)-5-fluorobenzoyl]amino]formamide
CID 174442707
[[2-(Butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
CID 174442731
tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate
CID 174442769
[[2-(Cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
CID 174444454
[[5-Chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
CID 174456674
[[3-Chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid
CID 174456689
[[5-Fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid
CID 174456702
Tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate
CID 175238295
Tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate
CID 175240122
Amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid
CID 175240124

Frequently Asked Questions

What is the IUPAC name of [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The IUPAC name of [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (CID 174456701) is [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.
What is the SMILES notation for [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The canonical SMILES for [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid is [H]/N=C(\CC(C)NC(=O)OC(C)(C)C)c1cc(NC2CCC2)c(C(=O)NNC(=O)O)cc1F.
What is the InChIKey of [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The InChIKey is NUCFNPZEUVJNCU-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H30FN5O5/c1-11(24-20(31)32-21(2,3)4)8-16(23)13-10-17(25-12-6-5-7-12)14(9-15(13)22)18(28)26-27-19(29)30/h9-12,23,25,27H,5-8H2,1-4H3,(H,24,31)(H,26,28)(H,29,30)/b23-16+.
What are the key properties of [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
[[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid has a molecular weight of 451.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid is sourced from PubChem (CID 174456701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).