tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate

C24H47N5O5 — CID 159122046

IUPACtert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)OC(C)(C)C
InChIInChI=1S/C24H47N5O5/c1-5-6-7-8-9-10-11-12-13-14-17-26-22(31)20(19-21(30)34-24(2,3)4)16-15-18-27-23(25)28-29(32)33/h20H,5-19H2,1-4H3,(H,26,31)(H3,25,27,28)/t20-/m0/s1
InChIKeyKFUXGJWBTBTEAO-FQEVSTJZSA-N
MW485.67 g/mol
LogP4.25
Rot. Bonds19

About tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate

tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate (PubChem CID 159122046) has the molecular formula C24H47N5O5 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
PubChem CID159122046
Molecular FormulaC24H47N5O5
Molecular Weight485.67 g/mol
Exact Mass485.36
IUPAC Nametert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)OC(C)(C)C
InChIInChI=1S/C24H47N5O5/c1-5-6-7-8-9-10-11-12-13-14-17-26-22(31)20(19-21(30)34-24(2,3)4)16-15-18-27-23(25)28-29(32)33/h20H,5-19H2,1-4H3,(H,26,31)(H3,25,27,28)/t20-/m0/s1
InChIKeyKFUXGJWBTBTEAO-FQEVSTJZSA-N
XLogP4.25
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
hexadecyl N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135363996
hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135365577
dodecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate
CID 162209351
5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide
CID 135364085
N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364205
N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364184
hexadecyl (3R)-6-(diaminomethylideneamino)-3-(dodecylcarbamoyl)hexanoate;hydrochloride
CID 158737975
N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide
CID 135364254
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
CID 13245618
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxodecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301937

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate?
The IUPAC name of tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate (CID 159122046) is tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate?
The canonical SMILES for tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate is CCCCCCCCCCCCNC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate?
The InChIKey is KFUXGJWBTBTEAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H47N5O5/c1-5-6-7-8-9-10-11-12-13-14-17-26-22(31)20(19-21(30)34-24(2,3)4)16-15-18-27-23(25)28-29(32)33/h20H,5-19H2,1-4H3,(H,26,31)(H3,25,27,28)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate?
tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate has a molecular weight of 485.67 g/mol, XLogP of 4.25, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate is sourced from PubChem (CID 159122046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).