(3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide

C15H24N6O4 — CID 11439567

IUPAC(3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide
SMILESN/C(=N\CCC[C@H](N)C(O)C(=O)NCCc1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C15H24N6O4/c16-12(7-4-9-19-15(17)20-21(24)25)13(22)14(23)18-10-8-11-5-2-1-3-6-11/h1-3,5-6,12-13,22H,4,7-10,16H2,(H,18,23)(H3,17,19,20)/t12-,13?/m0/s1
InChIKeyYVLMYNIWAUONGA-UEWDXFNNSA-N
MW352.40 g/mol
LogP-1.09
Rot. Bonds10

About (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide

(3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide (PubChem CID 11439567) has the molecular formula C15H24N6O4 and a molecular weight of 352.40 g/mol. Its IUPAC name is (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide.

Molecular Properties

Compound Name(3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide
PubChem CID11439567
Molecular FormulaC15H24N6O4
Molecular Weight352.40 g/mol
Exact Mass352.19
IUPAC Name(3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide
SMILESN/C(=N\CCC[C@H](N)C(O)C(=O)NCCc1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C15H24N6O4/c16-12(7-4-9-19-15(17)20-21(24)25)13(22)14(23)18-10-8-11-5-2-1-3-6-11/h1-3,5-6,12-13,22H,4,7-10,16H2,(H,18,23)(H3,17,19,20)/t12-,13?/m0/s1
InChIKeyYVLMYNIWAUONGA-UEWDXFNNSA-N
XLogP-1.09
TPSA168.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 5-1.09
H-Bond Donors ≤ 55
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'}

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Related Compounds

methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 141016956
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
2-(4-amino-5-anilinopentyl)-1-nitroguanidine
CID 23523613
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
(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
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 158070243
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide
CID 46230340
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
1,2-bis(2-phenylethyl)guanidine
CID 111022877
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide?
The IUPAC name of (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide (CID 11439567) is (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide.
What is the SMILES notation for (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide?
The canonical SMILES for (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide is N/C(=N\CCC[C@H](N)C(O)C(=O)NCCc1ccccc1)N[N+](=O)[O-].
What is the InChIKey of (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide?
The InChIKey is YVLMYNIWAUONGA-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H24N6O4/c16-12(7-4-9-19-15(17)20-21(24)25)13(22)14(23)18-10-8-11-5-2-1-3-6-11/h1-3,5-6,12-13,22H,4,7-10,16H2,(H,18,23)(H3,17,19,20)/t12-,13?/m0/s1.
What are the key properties of (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide?
(3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide has a molecular weight of 352.40 g/mol, XLogP of -1.09, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-[[amino(nitramido)methylidene]amino]-2-hydroxy-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 11439567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).