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

C20H28FN5O5 — CID 174444454

IUPAC[[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)c1ccc(C(=O)NNC(=O)O)c(NC2CC2)c1F
InChIInChI=1S/C20H28FN5O5/c1-10(23-19(30)31-20(2,3)4)9-14(22)12-7-8-13(17(27)25-26-18(28)29)16(15(12)21)24-11-5-6-11/h7-8,10-11,22,24,26H,5-6,9H2,1-4H3,(H,23,30)(H,25,27)(H,28,29)/b22-14+
InChIKeyODPOGTFQDFYECJ-HYARGMPZSA-N
MW437.47 g/mol
LogP2.98
Rot. Bonds7

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

[[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (PubChem CID 174444454) has the molecular formula C20H28FN5O5 and a molecular weight of 437.47 g/mol. Its IUPAC name is [[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid
PubChem CID174444454
Molecular FormulaC20H28FN5O5
Molecular Weight437.47 g/mol
Exact Mass437.21
IUPAC Name[[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)c1ccc(C(=O)NNC(=O)O)c(NC2CC2)c1F
InChIInChI=1S/C20H28FN5O5/c1-10(23-19(30)31-20(2,3)4)9-14(22)12-7-8-13(17(27)25-26-18(28)29)16(15(12)21)24-11-5-6-11/h7-8,10-11,22,24,26H,5-6,9H2,1-4H3,(H,23,30)(H,25,27)(H,28,29)/b22-14+
InChIKeyODPOGTFQDFYECJ-HYARGMPZSA-N
XLogP2.98
TPSA152.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 52.98
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-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The IUPAC name of [[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid (CID 174444454) is [[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid.
What is the SMILES notation for [[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The canonical SMILES for [[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)c1ccc(C(=O)NNC(=O)O)c(NC2CC2)c1F.
What is the InChIKey of [[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
The InChIKey is ODPOGTFQDFYECJ-HYARGMPZSA-N. The full InChI is InChI=1S/C20H28FN5O5/c1-10(23-19(30)31-20(2,3)4)9-14(22)12-7-8-13(17(27)25-26-18(28)29)16(15(12)21)24-11-5-6-11/h7-8,10-11,22,24,26H,5-6,9H2,1-4H3,(H,23,30)(H,25,27)(H,28,29)/b22-14+.
What are the key properties of [[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid?
[[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid has a molecular weight of 437.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butanimidoyl]benzoyl]amino]carbamic acid is sourced from PubChem (CID 174444454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).