N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide

C16H31N5O2 — CID 167356814

IUPACN-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
SMILESCCCCCCNC(=O)[C@H](CN=[N+]=[N-])NC(=O)CCCCCC
InChIInChI=1S/C16H31N5O2/c1-3-5-7-9-11-15(22)20-14(13-19-21-17)16(23)18-12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,18,23)(H,20,22)/t14-/m0/s1
InChIKeyPFMBTUSNOJRGSU-AWEZNQCLSA-N
MW325.46 g/mol
LogP3.45
Rot. Bonds14

About N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide

N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide (PubChem CID 167356814) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide.

Molecular Properties

Compound NameN-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
PubChem CID167356814
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC NameN-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
SMILESCCCCCCNC(=O)[C@H](CN=[N+]=[N-])NC(=O)CCCCCC
InChIInChI=1S/C16H31N5O2/c1-3-5-7-9-11-15(22)20-14(13-19-21-17)16(23)18-12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,18,23)(H,20,22)/t14-/m0/s1
InChIKeyPFMBTUSNOJRGSU-AWEZNQCLSA-N
XLogP3.45
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
N-(4-azidobutyl)heptanamide
CID 106386394
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
N-(4-azidobutyl)hexanamide
CID 106386708
N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
CID 137448530
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide?
The IUPAC name of N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide (CID 167356814) is N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide.
What is the SMILES notation for N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide?
The canonical SMILES for N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide is CCCCCCNC(=O)[C@H](CN=[N+]=[N-])NC(=O)CCCCCC.
What is the InChIKey of N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide?
The InChIKey is PFMBTUSNOJRGSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-3-5-7-9-11-15(22)20-14(13-19-21-17)16(23)18-12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,18,23)(H,20,22)/t14-/m0/s1.
What are the key properties of N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide?
N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide has a molecular weight of 325.46 g/mol, XLogP of 3.45, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide is sourced from PubChem (CID 167356814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).