tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate

C24H37F2N3O5 — CID 14720079

IUPACtert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)C(F)(F)CNC(=O)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C24H37F2N3O5/c1-15(2)12-18(29-22(33)34-23(4,5)6)19(30)24(25,26)14-28-21(32)16(3)20(31)27-13-17-10-8-7-9-11-17/h7-11,15-16,18-19,30H,12-14H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyZPLCKGXRXLWOBU-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.99
Rot. Bonds11

About tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate

tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate (PubChem CID 14720079) has the molecular formula C24H37F2N3O5 and a molecular weight of 485.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
PubChem CID14720079
Molecular FormulaC24H37F2N3O5
Molecular Weight485.57 g/mol
Exact Mass485.27
IUPAC Nametert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)C(F)(F)CNC(=O)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C24H37F2N3O5/c1-15(2)12-18(29-22(33)34-23(4,5)6)19(30)24(25,26)14-28-21(32)16(3)20(31)27-13-17-10-8-7-9-11-17/h7-11,15-16,18-19,30H,12-14H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyZPLCKGXRXLWOBU-UHFFFAOYSA-N
XLogP2.99
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate (CID 14720079) is tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(F)(F)CNC(=O)C(C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The InChIKey is ZPLCKGXRXLWOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F2N3O5/c1-15(2)12-18(29-22(33)34-23(4,5)6)19(30)24(25,26)14-28-21(32)16(3)20(31)27-13-17-10-8-7-9-11-17/h7-11,15-16,18-19,30H,12-14H2,1-6H3,(H,27,31)(H,28,32)(H,29,33).
What are the key properties of tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate has a molecular weight of 485.57 g/mol, XLogP of 2.99, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate is sourced from PubChem (CID 14720079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).