N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

C37H66N8O6S — CID 161250158

IUPACN-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCCCC(=O)NCCCCC(CC(=O)CCc1cnc[nH]1)C(C)=O.CCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C19H37N5O3S.C18H29N3O3/c1-2-28(26,27)22-19(25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-23-24-21-18;1-3-6-18(24)20-10-5-4-7-15(14(2)22)11-17(23)9-8-16-12-19-13-21-16/h2-17H2,1H3,(H,22,25)(H,20,21,23,24);12-13,15H,3-11H2,1-2H3,(H,19,21)(H,20,24)
InChIKeyVBDVPNWPTWPWTC-UHFFFAOYSA-N
MW751.05 g/mol
LogP6.26
Rot. Bonds31

About N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (PubChem CID 161250158) has the molecular formula C37H66N8O6S and a molecular weight of 751.05 g/mol. Its IUPAC name is N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

Molecular Properties

Compound NameN-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
PubChem CID161250158
Molecular FormulaC37H66N8O6S
Molecular Weight751.05 g/mol
Exact Mass750.48
IUPAC NameN-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCCCC(=O)NCCCCC(CC(=O)CCc1cnc[nH]1)C(C)=O.CCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C19H37N5O3S.C18H29N3O3/c1-2-28(26,27)22-19(25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-23-24-21-18;1-3-6-18(24)20-10-5-4-7-15(14(2)22)11-17(23)9-8-16-12-19-13-21-16/h2-17H2,1H3,(H,22,25)(H,20,21,23,24);12-13,15H,3-11H2,1-2H3,(H,19,21)(H,20,24)
InChIKeyVBDVPNWPTWPWTC-UHFFFAOYSA-N
XLogP6.26
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.05
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]-4-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylbutanamide
CID 159482002
N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 118175481
(2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
CID 129288257
(2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen
CID 158032379
2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 162072611
2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 161359933
N-[4-oxo-4-(propylamino)butyl]-16-(2H-tetrazol-5-yl)hexadecanamide
CID 129191004
N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 118175483
(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 159561648
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
N-[(Z)-12-(2H-tetrazol-5-yl)dodec-5-enyl]heptanamide
CID 118528577

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The IUPAC name of N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (CID 161250158) is N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.
What is the SMILES notation for N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The canonical SMILES for N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is CCCC(=O)NCCCCC(CC(=O)CCc1cnc[nH]1)C(C)=O.CCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.
What is the InChIKey of N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The InChIKey is VBDVPNWPTWPWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3S.C18H29N3O3/c1-2-28(26,27)22-19(25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-23-24-21-18;1-3-6-18(24)20-10-5-4-7-15(14(2)22)11-17(23)9-8-16-12-19-13-21-16/h2-17H2,1H3,(H,22,25)(H,20,21,23,24);12-13,15H,3-11H2,1-2H3,(H,19,21)(H,20,24).
What are the key properties of N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide has a molecular weight of 751.05 g/mol, XLogP of 6.26, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-acetyl-9-(1H-imidazol-5-yl)-7-oxononyl]butanamide;N-ethylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is sourced from PubChem (CID 161250158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).