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

C21H31ClFN5O5 — CID 174442731

IUPAC[[2-(butan-2-ylamino)-3-chloro-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(NC(C)CC)c1Cl
InChIInChI=1S/C21H31ClFN5O5/c1-7-10(2)25-17-12(18(29)27-28-19(30)31)9-13(23)15(16(17)22)14(24)8-11(3)26-20(32)33-21(4,5)6/h9-11,24-25,28H,7-8H2,1-6H3,(H,26,32)(H,27,29)(H,30,31)/b24-14+
InChIKeyZHXLKGUVSKWRJD-ZVHZXABRSA-N
MW487.96 g/mol
LogP4.27
Rot. Bonds8

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

[[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (PubChem CID 174442731) has the molecular formula C21H31ClFN5O5 and a molecular weight of 487.96 g/mol. Its IUPAC name is [[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
PubChem CID174442731
Molecular FormulaC21H31ClFN5O5
Molecular Weight487.96 g/mol
Exact Mass487.20
IUPAC Name[[2-(butan-2-ylamino)-3-chloro-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(NC(C)CC)c1Cl
InChIInChI=1S/C21H31ClFN5O5/c1-7-10(2)25-17-12(18(29)27-28-19(30)31)9-13(23)15(16(17)22)14(24)8-11(3)26-20(32)33-21(4,5)6/h9-11,24-25,28H,7-8H2,1-6H3,(H,26,32)(H,27,29)(H,30,31)/b24-14+
InChIKeyZHXLKGUVSKWRJD-ZVHZXABRSA-N
XLogP4.27
TPSA152.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 54.27
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 [[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The IUPAC name of [[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (CID 174442731) is [[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.
What is the SMILES notation for [[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The canonical SMILES for [[2-(butan-2-ylamino)-3-chloro-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(NC(C)CC)c1Cl.
What is the InChIKey of [[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The InChIKey is ZHXLKGUVSKWRJD-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H31ClFN5O5/c1-7-10(2)25-17-12(18(29)27-28-19(30)31)9-13(23)15(16(17)22)14(24)8-11(3)26-20(32)33-21(4,5)6/h9-11,24-25,28H,7-8H2,1-6H3,(H,26,32)(H,27,29)(H,30,31)/b24-14+.
What are the key properties of [[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
[[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid has a molecular weight of 487.96 g/mol, XLogP of 4.27, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(butan-2-ylamino)-3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid is sourced from PubChem (CID 174442731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).