N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide

C16H26N8O4 — CID 66741774

IUPACN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1cnccn1
InChIInChI=1S/C16H26N8O4/c1-11(2)5-7-20-14(25)12(4-3-6-21-16(17)23-24(27)28)22-15(26)13-10-18-8-9-19-13/h8-12H,3-7H2,1-2H3,(H,20,25)(H,22,26)(H3,17,21,23)/t12-/m0/s1
InChIKeyPRNHJDAEBGGZPI-LBPRGKRZSA-N
MW394.44 g/mol
LogP-0.39
Rot. Bonds11

About N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 66741774) has the molecular formula C16H26N8O4 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide
PubChem CID66741774
Molecular FormulaC16H26N8O4
Molecular Weight394.44 g/mol
Exact Mass394.21
IUPAC NameN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1cnccn1
InChIInChI=1S/C16H26N8O4/c1-11(2)5-7-20-14(25)12(4-3-6-21-16(17)23-24(27)28)22-15(26)13-10-18-8-9-19-13/h8-12H,3-7H2,1-2H3,(H,20,25)(H,22,26)(H3,17,21,23)/t12-/m0/s1
InChIKeyPRNHJDAEBGGZPI-LBPRGKRZSA-N
XLogP-0.39
TPSA177.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-(4-bromophenyl)acetyl]amino]-N-(3-methylbutyl)pentanamide
CID 66741205
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
CID 66742501
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
CID 66742500
2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11409285
N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]pyrazine-2-carboxamide;hydroiodide
CID 119121124
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 66741913
N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364184
N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364205
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
CID 45481687
hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135365577
hexadecyl N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135363996

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 66741774) is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide is CC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1cnccn1.
What is the InChIKey of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The InChIKey is PRNHJDAEBGGZPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N8O4/c1-11(2)5-7-20-14(25)12(4-3-6-21-16(17)23-24(27)28)22-15(26)13-10-18-8-9-19-13/h8-12H,3-7H2,1-2H3,(H,20,25)(H,22,26)(H3,17,21,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 394.44 g/mol, XLogP of -0.39, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 66741774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).