(2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide

C13H20N6O3 — CID 66741800

IUPAC(2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide
SMILESCC(C[C@H](NCc1ccccc1)C(N)=O)/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C13H20N6O3/c1-9(17-13(15)18-19(21)22)7-11(12(14)20)16-8-10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H2,14,20)(H3,15,17,18)/t9?,11-/m0/s1
InChIKeyPBDFOKBQCPHDER-UMJHXOGRSA-N
MW308.34 g/mol
LogP-0.50
Rot. Bonds8

About (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide

(2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide (PubChem CID 66741800) has the molecular formula C13H20N6O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide.

Molecular Properties

Compound Name(2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide
PubChem CID66741800
Molecular FormulaC13H20N6O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name(2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide
SMILESCC(C[C@H](NCc1ccccc1)C(N)=O)/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C13H20N6O3/c1-9(17-13(15)18-19(21)22)7-11(12(14)20)16-8-10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H2,14,20)(H3,15,17,18)/t9?,11-/m0/s1
InChIKeyPBDFOKBQCPHDER-UMJHXOGRSA-N
XLogP-0.50
TPSA148.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylamino)butanamide
CID 131998527
2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid
CID 166597384
2-(benzylamino)-4,4-dimethylpentanamide
CID 62949870
nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 87646687
(2S)-4-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-(naphthalen-2-ylmethylamino)pentanamide
CID 68534408
2-(benzylamino)-5,5,5-trifluoropentanamide
CID 67121979
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46230341
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide?
The IUPAC name of (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide (CID 66741800) is (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide.
What is the SMILES notation for (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide?
The canonical SMILES for (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide is CC(C[C@H](NCc1ccccc1)C(N)=O)/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide?
The InChIKey is PBDFOKBQCPHDER-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H20N6O3/c1-9(17-13(15)18-19(21)22)7-11(12(14)20)16-8-10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H2,14,20)(H3,15,17,18)/t9?,11-/m0/s1.
What are the key properties of (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide?
(2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide has a molecular weight of 308.34 g/mol, XLogP of -0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[amino(nitramido)methylidene]amino]-2-(benzylamino)pentanamide is sourced from PubChem (CID 66741800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).