[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate

C33H46F2N2O4 — CID 158270679

IUPAC[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate
SMILESCCCCCC(=O)OC(C(=O)CCC(C)(C)CCC(=O)CC(N)Cc1cc(F)ccc1F)C(N)Cc1ccccc1
InChIInChI=1S/C33H46F2N2O4/c1-4-5-7-12-31(40)41-32(29(37)19-23-10-8-6-9-11-23)30(39)16-18-33(2,3)17-15-27(38)22-26(36)21-24-20-25(34)13-14-28(24)35/h6,8-11,13-14,20,26,29,32H,4-5,7,12,15-19,21-22,36-37H2,1-3H3
InChIKeyGIZJGIYDYIDPDB-UHFFFAOYSA-N
MW572.74 g/mol
LogP6.01
Rot. Bonds19

About [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate

[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate (PubChem CID 158270679) has the molecular formula C33H46F2N2O4 and a molecular weight of 572.74 g/mol. Its IUPAC name is [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate.

Molecular Properties

Compound Name[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate
PubChem CID158270679
Molecular FormulaC33H46F2N2O4
Molecular Weight572.74 g/mol
Exact Mass572.34
IUPAC Name[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate
SMILESCCCCCC(=O)OC(C(=O)CCC(C)(C)CCC(=O)CC(N)Cc1cc(F)ccc1F)C(N)Cc1ccccc1
InChIInChI=1S/C33H46F2N2O4/c1-4-5-7-12-31(40)41-32(29(37)19-23-10-8-6-9-11-23)30(39)16-18-33(2,3)17-15-27(38)22-26(36)21-24-20-25(34)13-14-28(24)35/h6,8-11,13-14,20,26,29,32H,4-5,7,12,15-19,21-22,36-37H2,1-3H3
InChIKeyGIZJGIYDYIDPDB-UHFFFAOYSA-N
XLogP6.01
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate with MolForge

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Related Compounds

[3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate
CID 51033817
2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione
CID 58075995
benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
CID 58075971
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate
CID 58075997
[13-(2,5-difluorophenyl)-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate
CID 58075870
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one
CID 58075977
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one
CID 58075907
[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium
CID 172859946
ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate
CID 59009732

Frequently Asked Questions

What is the IUPAC name of [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate?
The IUPAC name of [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate (CID 158270679) is [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate.
What is the SMILES notation for [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate?
The canonical SMILES for [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate is CCCCCC(=O)OC(C(=O)CCC(C)(C)CCC(=O)CC(N)Cc1cc(F)ccc1F)C(N)Cc1ccccc1.
What is the InChIKey of [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate?
The InChIKey is GIZJGIYDYIDPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N2O4/c1-4-5-7-12-31(40)41-32(29(37)19-23-10-8-6-9-11-23)30(39)16-18-33(2,3)17-15-27(38)22-26(36)21-24-20-25(34)13-14-28(24)35/h6,8-11,13-14,20,26,29,32H,4-5,7,12,15-19,21-22,36-37H2,1-3H3.
What are the key properties of [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate?
[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate has a molecular weight of 572.74 g/mol, XLogP of 6.01, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate is sourced from PubChem (CID 158270679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).