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

C29H39F2N3O5 — CID 14720043

IUPACbenzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]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(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C29H39F2N3O5/c1-19(2)15-23(34-28(38)39-17-22-13-9-6-10-14-22)25(35)29(30,31)18-33-27(37)24(20(3)4)26(36)32-16-21-11-7-5-8-12-21/h5-14,19-20,23-25,35H,15-18H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)
InChIKeyQBQCJLRLSUPWQF-UHFFFAOYSA-N
MW547.64 g/mol
LogP4.03
Rot. Bonds14

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

benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate (PubChem CID 14720043) has the molecular formula C29H39F2N3O5 and a molecular weight of 547.64 g/mol. Its IUPAC name is benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
PubChem CID14720043
Molecular FormulaC29H39F2N3O5
Molecular Weight547.64 g/mol
Exact Mass547.29
IUPAC Namebenzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]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(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C29H39F2N3O5/c1-19(2)15-23(34-28(38)39-17-22-13-9-6-10-14-22)25(35)29(30,31)18-33-27(37)24(20(3)4)26(36)32-16-21-11-7-5-8-12-21/h5-14,19-20,23-25,35H,15-18H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)
InChIKeyQBQCJLRLSUPWQF-UHFFFAOYSA-N
XLogP4.03
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 54.03
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-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate (CID 14720043) is benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]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(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
The InChIKey is QBQCJLRLSUPWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N3O5/c1-19(2)15-23(34-28(38)39-17-22-13-9-6-10-14-22)25(35)29(30,31)18-33-27(37)24(20(3)4)26(36)32-16-21-11-7-5-8-12-21/h5-14,19-20,23-25,35H,15-18H2,1-4H3,(H,32,36)(H,33,37)(H,34,38).
What are the key properties of benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate?
benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate has a molecular weight of 547.64 g/mol, XLogP of 4.03, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate is sourced from PubChem (CID 14720043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).