N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide

C37H74N6O4 — CID 135364254

IUPACN-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C37H74N6O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35(44)41-34(30-27-29-33-40-37(38)42-43(46)47)36(45)39-32-28-25-23-21-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,39,45)(H,41,44)(H3,38,40,42)/t34-/m0/s1
InChIKeyVFFZKDPRJIPSMB-UMSFTDKQSA-N
MW667.04 g/mol
LogP9.04
Rot. Bonds35

About N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide

N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide (PubChem CID 135364254) has the molecular formula C37H74N6O4 and a molecular weight of 667.04 g/mol. Its IUPAC name is N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide
PubChem CID135364254
Molecular FormulaC37H74N6O4
Molecular Weight667.04 g/mol
Exact Mass666.58
IUPAC NameN-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C37H74N6O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35(44)41-34(30-27-29-33-40-37(38)42-43(46)47)36(45)39-32-28-25-23-21-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,39,45)(H,41,44)(H3,38,40,42)/t34-/m0/s1
InChIKeyVFFZKDPRJIPSMB-UMSFTDKQSA-N
XLogP9.04
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 59.04
H-Bond Donors ≤ 54
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
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
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)-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
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide?
The IUPAC name of N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide (CID 135364254) is N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide.
What is the SMILES notation for N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide?
The canonical SMILES for N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC.
What is the InChIKey of N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide?
The InChIKey is VFFZKDPRJIPSMB-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H74N6O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35(44)41-34(30-27-29-33-40-37(38)42-43(46)47)36(45)39-32-28-25-23-21-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,39,45)(H,41,44)(H3,38,40,42)/t34-/m0/s1.
What are the key properties of N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide?
N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide has a molecular weight of 667.04 g/mol, XLogP of 9.04, 35 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide is sourced from PubChem (CID 135364254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).