tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate

C21H30FN5O4 — CID 175240122

IUPACtert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate
SMILES[H]/N=C(\CC(C)C(N)C(=O)OC(C)(C)C)c1cc(NC2CC2)c(C(=O)NNC=O)cc1F
InChIInChI=1S/C21H30FN5O4/c1-11(18(24)20(30)31-21(2,3)4)7-16(23)13-9-17(26-12-5-6-12)14(8-15(13)22)19(29)27-25-10-28/h8-12,18,23,26H,5-7,24H2,1-4H3,(H,25,28)(H,27,29)/b23-16+
InChIKeySNOVIJADQZZITG-XQNSMLJCSA-N
MW435.50 g/mol
LogP1.85
Rot. Bonds10

About tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate

tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate (PubChem CID 175240122) has the molecular formula C21H30FN5O4 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate
PubChem CID175240122
Molecular FormulaC21H30FN5O4
Molecular Weight435.50 g/mol
Exact Mass435.23
IUPAC Nametert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate
SMILES[H]/N=C(\CC(C)C(N)C(=O)OC(C)(C)C)c1cc(NC2CC2)c(C(=O)NNC=O)cc1F
InChIInChI=1S/C21H30FN5O4/c1-11(18(24)20(30)31-21(2,3)4)7-16(23)13-9-17(26-12-5-6-12)14(8-15(13)22)19(29)27-25-10-28/h8-12,18,23,26H,5-7,24H2,1-4H3,(H,25,28)(H,27,29)/b23-16+
InChIKeySNOVIJADQZZITG-XQNSMLJCSA-N
XLogP1.85
TPSA146.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate?
The IUPAC name of tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate (CID 175240122) is tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate.
What is the SMILES notation for tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate?
The canonical SMILES for tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate is [H]/N=C(\CC(C)C(N)C(=O)OC(C)(C)C)c1cc(NC2CC2)c(C(=O)NNC=O)cc1F.
What is the InChIKey of tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate?
The InChIKey is SNOVIJADQZZITG-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H30FN5O4/c1-11(18(24)20(30)31-21(2,3)4)7-16(23)13-9-17(26-12-5-6-12)14(8-15(13)22)19(29)27-25-10-28/h8-12,18,23,26H,5-7,24H2,1-4H3,(H,25,28)(H,27,29)/b23-16+.
What are the key properties of tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate?
tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate has a molecular weight of 435.50 g/mol, XLogP of 1.85, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-5-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-5-imino-3-methylpentanoate is sourced from PubChem (CID 175240122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).