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

C20H29ClFN5O5 — CID 174456689

IUPAC[[3-chloro-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)c1c(F)cc(C(=O)NNC(=O)O)c(NC(C)C)c1Cl
InChIInChI=1S/C20H29ClFN5O5/c1-9(2)24-16-11(17(28)26-27-18(29)30)8-12(22)14(15(16)21)13(23)7-10(3)25-19(31)32-20(4,5)6/h8-10,23-24,27H,7H2,1-6H3,(H,25,31)(H,26,28)(H,29,30)/b23-13+
InChIKeyBBZIJJQYAGRDLD-YDZHTSKRSA-N
MW473.93 g/mol
LogP3.88
Rot. Bonds7

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

[[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid (PubChem CID 174456689) has the molecular formula C20H29ClFN5O5 and a molecular weight of 473.93 g/mol. Its IUPAC name is [[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid
PubChem CID174456689
Molecular FormulaC20H29ClFN5O5
Molecular Weight473.93 g/mol
Exact Mass473.18
IUPAC Name[[3-chloro-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)c1c(F)cc(C(=O)NNC(=O)O)c(NC(C)C)c1Cl
InChIInChI=1S/C20H29ClFN5O5/c1-9(2)24-16-11(17(28)26-27-18(29)30)8-12(22)14(15(16)21)13(23)7-10(3)25-19(31)32-20(4,5)6/h8-10,23-24,27H,7H2,1-6H3,(H,25,31)(H,26,28)(H,29,30)/b23-13+
InChIKeyBBZIJJQYAGRDLD-YDZHTSKRSA-N
XLogP3.88
TPSA152.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.93
LogP ≤ 53.88
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-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid?
The IUPAC name of [[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid (CID 174456689) is [[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid.
What is the SMILES notation for [[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid?
The canonical SMILES for [[3-chloro-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)c1c(F)cc(C(=O)NNC(=O)O)c(NC(C)C)c1Cl.
What is the InChIKey of [[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid?
The InChIKey is BBZIJJQYAGRDLD-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H29ClFN5O5/c1-9(2)24-16-11(17(28)26-27-18(29)30)8-12(22)14(15(16)21)13(23)7-10(3)25-19(31)32-20(4,5)6/h8-10,23-24,27H,7H2,1-6H3,(H,25,31)(H,26,28)(H,29,30)/b23-13+.
What are the key properties of [[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid?
[[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid has a molecular weight of 473.93 g/mol, XLogP of 3.88, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]-2-(propan-2-ylamino)benzoyl]amino]carbamic acid is sourced from PubChem (CID 174456689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).