tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate

C21H30FN5O4 — CID 174442769

IUPACtert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate
SMILES[H]/N=C(\CC(C)NC(=O)OC(C)(C)C)c1c(F)cc(C(=O)NNC=O)c(NC2CC2)c1C
InChIInChI=1S/C21H30FN5O4/c1-11(25-20(30)31-21(3,4)5)8-16(23)17-12(2)18(26-13-6-7-13)14(9-15(17)22)19(29)27-24-10-28/h9-11,13,23,26H,6-8H2,1-5H3,(H,24,28)(H,25,30)(H,27,29)/b23-16+
InChIKeyKHJSPISNKVBZMW-XQNSMLJCSA-N
MW435.50 g/mol
LogP2.77
Rot. Bonds9

About tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate

tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate (PubChem CID 174442769) has the molecular formula C21H30FN5O4 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate
PubChem CID174442769
Molecular FormulaC21H30FN5O4
Molecular Weight435.50 g/mol
Exact Mass435.23
IUPAC Nametert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate
SMILES[H]/N=C(\CC(C)NC(=O)OC(C)(C)C)c1c(F)cc(C(=O)NNC=O)c(NC2CC2)c1C
InChIInChI=1S/C21H30FN5O4/c1-11(25-20(30)31-21(3,4)5)8-16(23)17-12(2)18(26-13-6-7-13)14(9-15(17)22)19(29)27-24-10-28/h9-11,13,23,26H,6-8H2,1-5H3,(H,24,28)(H,25,30)(H,27,29)/b23-16+
InChIKeyKHJSPISNKVBZMW-XQNSMLJCSA-N
XLogP2.77
TPSA132.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate (CID 174442769) is tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate is [H]/N=C(\CC(C)NC(=O)OC(C)(C)C)c1c(F)cc(C(=O)NNC=O)c(NC2CC2)c1C.
What is the InChIKey of tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate?
The InChIKey is KHJSPISNKVBZMW-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H30FN5O4/c1-11(25-20(30)31-21(3,4)5)8-16(23)17-12(2)18(26-13-6-7-13)14(9-15(17)22)19(29)27-24-10-28/h9-11,13,23,26H,6-8H2,1-5H3,(H,24,28)(H,25,30)(H,27,29)/b23-16+.
What are the key properties of tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate?
tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate has a molecular weight of 435.50 g/mol, XLogP of 2.77, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(cyclopropylamino)-6-fluoro-4-(formamidocarbamoyl)-2-methylphenyl]-4-iminobutan-2-yl]carbamate is sourced from PubChem (CID 174442769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).