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

C27H35F2N3O5 — CID 14720067

IUPACbenzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(O)C(F)(F)CNC(=O)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C27H35F2N3O5/c1-18(2)14-22(32-26(36)37-16-21-12-8-5-9-13-21)23(33)27(28,29)17-31-25(35)19(3)24(34)30-15-20-10-6-4-7-11-20/h4-13,18-19,22-23,33H,14-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)
InChIKeyWHOFMYXKORRDOD-UHFFFAOYSA-N
MW519.59 g/mol
LogP3.39
Rot. Bonds13

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

benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate (PubChem CID 14720067) has the molecular formula C27H35F2N3O5 and a molecular weight of 519.59 g/mol. Its IUPAC name is benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
PubChem CID14720067
Molecular FormulaC27H35F2N3O5
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC Namebenzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(O)C(F)(F)CNC(=O)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C27H35F2N3O5/c1-18(2)14-22(32-26(36)37-16-21-12-8-5-9-13-21)23(33)27(28,29)17-31-25(35)19(3)24(34)30-15-20-10-6-4-7-11-20/h4-13,18-19,22-23,33H,14-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)
InChIKeyWHOFMYXKORRDOD-UHFFFAOYSA-N
XLogP3.39
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.39
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 benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate (CID 14720067) is benzyl 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 benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The canonical SMILES for benzyl 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)OCc1ccccc1)C(O)C(F)(F)CNC(=O)C(C)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The InChIKey is WHOFMYXKORRDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O5/c1-18(2)14-22(32-26(36)37-16-21-12-8-5-9-13-21)23(33)27(28,29)17-31-25(35)19(3)24(34)30-15-20-10-6-4-7-11-20/h4-13,18-19,22-23,33H,14-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,36).
What are the key properties of benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate has a molecular weight of 519.59 g/mol, XLogP of 3.39, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate is sourced from PubChem (CID 14720067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).