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

C21H29ClFN5O5 — CID 174442706

IUPAC[[3-chloro-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)c1c(F)cc(C(=O)NNC(=O)O)c(NC2CCC2)c1Cl
InChIInChI=1S/C21H29ClFN5O5/c1-10(25-20(32)33-21(2,3)4)8-14(24)15-13(23)9-12(18(29)27-28-19(30)31)17(16(15)22)26-11-6-5-7-11/h9-11,24,26,28H,5-8H2,1-4H3,(H,25,32)(H,27,29)(H,30,31)/b24-14+
InChIKeyRIOJXXKREQZBEK-ZVHZXABRSA-N
MW485.94 g/mol
LogP4.03
Rot. Bonds7

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

[[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (PubChem CID 174442706) has the molecular formula C21H29ClFN5O5 and a molecular weight of 485.94 g/mol. Its IUPAC name is [[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
PubChem CID174442706
Molecular FormulaC21H29ClFN5O5
Molecular Weight485.94 g/mol
Exact Mass485.18
IUPAC Name[[3-chloro-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)c1c(F)cc(C(=O)NNC(=O)O)c(NC2CCC2)c1Cl
InChIInChI=1S/C21H29ClFN5O5/c1-10(25-20(32)33-21(2,3)4)8-14(24)15-13(23)9-12(18(29)27-28-19(30)31)17(16(15)22)26-11-6-5-7-11/h9-11,24,26,28H,5-8H2,1-4H3,(H,25,32)(H,27,29)(H,30,31)/b24-14+
InChIKeyRIOJXXKREQZBEK-ZVHZXABRSA-N
XLogP4.03
TPSA152.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 54.03
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'}

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Frequently Asked Questions

What is the IUPAC name of [[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The IUPAC name of [[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (CID 174442706) is [[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.
What is the SMILES notation for [[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The canonical SMILES for [[3-chloro-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)c1c(F)cc(C(=O)NNC(=O)O)c(NC2CCC2)c1Cl.
What is the InChIKey of [[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The InChIKey is RIOJXXKREQZBEK-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H29ClFN5O5/c1-10(25-20(32)33-21(2,3)4)8-14(24)15-13(23)9-12(18(29)27-28-19(30)31)17(16(15)22)26-11-6-5-7-11/h9-11,24,26,28H,5-8H2,1-4H3,(H,25,32)(H,27,29)(H,30,31)/b24-14+.
What are the key properties of [[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
[[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid has a molecular weight of 485.94 g/mol, XLogP of 4.03, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-2-(cyclobutylamino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid is sourced from PubChem (CID 174442706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).