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

C24H35F2N3O5 — CID 70369964

IUPACtert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate
SMILESCC(C)CC(C(=O)C(F)(F)CN)N(C(=O)OC(C)(C)C)C(=O)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C24H35F2N3O5/c1-15(2)12-18(19(30)24(25,26)14-27)29(22(33)34-23(4,5)6)21(32)16(3)20(31)28-13-17-10-8-7-9-11-17/h7-11,15-16,18H,12-14,27H2,1-6H3,(H,28,31)
InChIKeyVPJUSEIRXKMRHO-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.28
Rot. Bonds10

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

tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate (PubChem CID 70369964) has the molecular formula C24H35F2N3O5 and a molecular weight of 483.56 g/mol. Its IUPAC name is tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate
PubChem CID70369964
Molecular FormulaC24H35F2N3O5
Molecular Weight483.56 g/mol
Exact Mass483.25
IUPAC Nametert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate
SMILESCC(C)CC(C(=O)C(F)(F)CN)N(C(=O)OC(C)(C)C)C(=O)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C24H35F2N3O5/c1-15(2)12-18(19(30)24(25,26)14-27)29(22(33)34-23(4,5)6)21(32)16(3)20(31)28-13-17-10-8-7-9-11-17/h7-11,15-16,18H,12-14,27H2,1-6H3,(H,28,31)
InChIKeyVPJUSEIRXKMRHO-UHFFFAOYSA-N
XLogP3.28
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
CID 53427567
methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 70478202
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 86739206
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate?
The IUPAC name of tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate (CID 70369964) is tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate?
The canonical SMILES for tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate is CC(C)CC(C(=O)C(F)(F)CN)N(C(=O)OC(C)(C)C)C(=O)C(C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate?
The InChIKey is VPJUSEIRXKMRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N3O5/c1-15(2)12-18(19(30)24(25,26)14-27)29(22(33)34-23(4,5)6)21(32)16(3)20(31)28-13-17-10-8-7-9-11-17/h7-11,15-16,18H,12-14,27H2,1-6H3,(H,28,31).
What are the key properties of tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate?
tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate has a molecular weight of 483.56 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate is sourced from PubChem (CID 70369964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).