benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C31H33F2N3O5 — CID 21145878

IUPACbenzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C31H33F2N3O5/c1-21(2)26(36-30(40)41-20-24-16-10-5-11-17-24)28(38)35-25(18-22-12-6-3-7-13-22)27(37)31(32,33)29(39)34-19-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,34,39)(H,35,38)(H,36,40)
InChIKeyXZMDRIWIUCSMJY-UHFFFAOYSA-N
MW565.62 g/mol
LogP4.19
Rot. Bonds13

About benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 21145878) has the molecular formula C31H33F2N3O5 and a molecular weight of 565.62 g/mol. Its IUPAC name is benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID21145878
Molecular FormulaC31H33F2N3O5
Molecular Weight565.62 g/mol
Exact Mass565.24
IUPAC Namebenzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C31H33F2N3O5/c1-21(2)26(36-30(40)41-20-24-16-10-5-11-17-24)28(38)35-25(18-22-12-6-3-7-13-22)27(37)31(32,33)29(39)34-19-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,34,39)(H,35,38)(H,36,40)
InChIKeyXZMDRIWIUCSMJY-UHFFFAOYSA-N
XLogP4.19
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 54.19
H-Bond Donors ≤ 53
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 benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 21145878) is benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XZMDRIWIUCSMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O5/c1-21(2)26(36-30(40)41-20-24-16-10-5-11-17-24)28(38)35-25(18-22-12-6-3-7-13-22)27(37)31(32,33)29(39)34-19-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,34,39)(H,35,38)(H,36,40).
What are the key properties of benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 565.62 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21145878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).