5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide

C35H71N7O4 — CID 135364236

IUPAC5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C35H71N7O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30-39-35(44)40-32(28-27-31-38-34(36)41-42(45)46)33(43)37-29-25-23-21-19-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,37,43)(H3,36,38,41)(H2,39,40,44)
InChIKeyUEOXQBXHEDFSQE-UHFFFAOYSA-N
MW654.00 g/mol
LogP8.05
Rot. Bonds33

About 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide

5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide (PubChem CID 135364236) has the molecular formula C35H71N7O4 and a molecular weight of 654.00 g/mol. Its IUPAC name is 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide.

Molecular Properties

Compound Name5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
PubChem CID135364236
Molecular FormulaC35H71N7O4
Molecular Weight654.00 g/mol
Exact Mass653.56
IUPAC Name5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C35H71N7O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30-39-35(44)40-32(28-27-31-38-34(36)41-42(45)46)33(43)37-29-25-23-21-19-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,37,43)(H3,36,38,41)(H2,39,40,44)
InChIKeyUEOXQBXHEDFSQE-UHFFFAOYSA-N
XLogP8.05
TPSA163.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.00
LogP ≤ 58.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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 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
N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide
CID 135364254
(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
CID 135364136
5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
CID 135364199
5-[[amino(nitramido)methylidene]amino]-2-(diheptylamino)-N-dodecylpentanamide
CID 135364085
tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
CID 159122046
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613

Frequently Asked Questions

What is the IUPAC name of 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide?
The IUPAC name of 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide (CID 135364236) is 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide.
What is the SMILES notation for 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide?
The canonical SMILES for 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide is CCCCCCCCCCCCCCCCNC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC.
What is the InChIKey of 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide?
The InChIKey is UEOXQBXHEDFSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71N7O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30-39-35(44)40-32(28-27-31-38-34(36)41-42(45)46)33(43)37-29-25-23-21-19-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,37,43)(H3,36,38,41)(H2,39,40,44).
What are the key properties of 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide?
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide has a molecular weight of 654.00 g/mol, XLogP of 8.05, 33 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide is sourced from PubChem (CID 135364236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).