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

C20H27ClFN5O5 — CID 174456674

IUPAC[[5-chloro-2-(cyclopropylamino)-3-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(Cl)cc(C(=O)NNC(=O)O)c(NC2CC2)c1F
InChIInChI=1S/C20H27ClFN5O5/c1-9(24-19(31)32-20(2,3)4)7-13(23)14-12(21)8-11(17(28)26-27-18(29)30)16(15(14)22)25-10-5-6-10/h8-10,23,25,27H,5-7H2,1-4H3,(H,24,31)(H,26,28)(H,29,30)/b23-13+
InChIKeyQZVDNQBEKFOEBI-YDZHTSKRSA-N
MW471.92 g/mol
LogP3.64
Rot. Bonds7

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

[[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (PubChem CID 174456674) has the molecular formula C20H27ClFN5O5 and a molecular weight of 471.92 g/mol. Its IUPAC name is [[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
PubChem CID174456674
Molecular FormulaC20H27ClFN5O5
Molecular Weight471.92 g/mol
Exact Mass471.17
IUPAC Name[[5-chloro-2-(cyclopropylamino)-3-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(Cl)cc(C(=O)NNC(=O)O)c(NC2CC2)c1F
InChIInChI=1S/C20H27ClFN5O5/c1-9(24-19(31)32-20(2,3)4)7-13(23)14-12(21)8-11(17(28)26-27-18(29)30)16(15(14)22)25-10-5-6-10/h8-10,23,25,27H,5-7H2,1-4H3,(H,24,31)(H,26,28)(H,29,30)/b23-13+
InChIKeyQZVDNQBEKFOEBI-YDZHTSKRSA-N
XLogP3.64
TPSA152.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 53.64
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 [[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The IUPAC name of [[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (CID 174456674) is [[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.
What is the SMILES notation for [[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The canonical SMILES for [[5-chloro-2-(cyclopropylamino)-3-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(Cl)cc(C(=O)NNC(=O)O)c(NC2CC2)c1F.
What is the InChIKey of [[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The InChIKey is QZVDNQBEKFOEBI-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H27ClFN5O5/c1-9(24-19(31)32-20(2,3)4)7-13(23)14-12(21)8-11(17(28)26-27-18(29)30)16(15(14)22)25-10-5-6-10/h8-10,23,25,27H,5-7H2,1-4H3,(H,24,31)(H,26,28)(H,29,30)/b23-13+.
What are the key properties of [[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
[[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid has a molecular weight of 471.92 g/mol, XLogP of 3.64, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid is sourced from PubChem (CID 174456674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).