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

C26H33F2N3O5 — CID 14720073

IUPACbenzyl N-[1-[[3-(benzylamino)-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)CC(=O)NCc1ccccc1
InChIInChI=1S/C26H33F2N3O5/c1-18(2)13-21(31-25(35)36-16-20-11-7-4-8-12-20)24(34)26(27,28)17-30-23(33)14-22(32)29-15-19-9-5-3-6-10-19/h3-12,18,21,24,34H,13-17H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)
InChIKeyDHAQQINAEIVIJZ-UHFFFAOYSA-N
MW505.56 g/mol
LogP3.15
Rot. Bonds13

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

benzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate (PubChem CID 14720073) has the molecular formula C26H33F2N3O5 and a molecular weight of 505.56 g/mol. Its IUPAC name is benzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
PubChem CID14720073
Molecular FormulaC26H33F2N3O5
Molecular Weight505.56 g/mol
Exact Mass505.24
IUPAC Namebenzyl N-[1-[[3-(benzylamino)-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)CC(=O)NCc1ccccc1
InChIInChI=1S/C26H33F2N3O5/c1-18(2)13-21(31-25(35)36-16-20-11-7-4-8-12-20)24(34)26(27,28)17-30-23(33)14-22(32)29-15-19-9-5-3-6-10-19/h3-12,18,21,24,34H,13-17H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)
InChIKeyDHAQQINAEIVIJZ-UHFFFAOYSA-N
XLogP3.15
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 53.15
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)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate (CID 14720073) is benzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[3-(benzylamino)-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)CC(=O)NCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The InChIKey is DHAQQINAEIVIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O5/c1-18(2)13-21(31-25(35)36-16-20-11-7-4-8-12-20)24(34)26(27,28)17-30-23(33)14-22(32)29-15-19-9-5-3-6-10-19/h3-12,18,21,24,34H,13-17H2,1-2H3,(H,29,32)(H,30,33)(H,31,35).
What are the key properties of benzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
benzyl N-[1-[[3-(benzylamino)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate has a molecular weight of 505.56 g/mol, XLogP of 3.15, 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)-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate is sourced from PubChem (CID 14720073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).