(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride

C19H30ClN7O4 — CID 45263899

IUPAC(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccccc1NC(=O)[C@@H]1C[C@H](NC(=O)CCCCC/N=C(\N)N[N+](=O)[O-])CN1.Cl
InChIInChI=1S/C19H29N7O4.ClH/c1-13-7-4-5-8-15(13)24-18(28)16-11-14(12-22-16)23-17(27)9-3-2-6-10-21-19(20)25-26(29)30;/h4-5,7-8,14,16,22H,2-3,6,9-12H2,1H3,(H,23,27)(H,24,28)(H3,20,21,25);1H/t14-,16-;/m0./s1
InChIKeyOUPIIHIYKFVYHE-DMLYUBSXSA-N
MW455.95 g/mol
LogP0.86
Rot. Bonds10

About (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45263899) has the molecular formula C19H30ClN7O4 and a molecular weight of 455.95 g/mol. Its IUPAC name is (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45263899
Molecular FormulaC19H30ClN7O4
Molecular Weight455.95 g/mol
Exact Mass455.20
IUPAC Name(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccccc1NC(=O)[C@@H]1C[C@H](NC(=O)CCCCC/N=C(\N)N[N+](=O)[O-])CN1.Cl
InChIInChI=1S/C19H29N7O4.ClH/c1-13-7-4-5-8-15(13)24-18(28)16-11-14(12-22-16)23-17(27)9-3-2-6-10-21-19(20)25-26(29)30;/h4-5,7-8,14,16,22H,2-3,6,9-12H2,1H3,(H,23,27)(H,24,28)(H3,20,21,25);1H/t14-,16-;/m0./s1
InChIKeyOUPIIHIYKFVYHE-DMLYUBSXSA-N
XLogP0.86
TPSA163.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 50.86
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

(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45263714
4-methoxy-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 61214161
benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate
CID 10836677
7-amino-N-(2-methylphenyl)heptanamide;hydrochloride
CID 119670447
4-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-cyclopropylbutanamide
CID 111066104
11-bromo-N-(2-methylphenyl)undecanamide
CID 51058287
(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70172928
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
CID 45481687
(2-methylphenyl)urea;phosphane
CID 175888509
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
CID 4671790
(3R)-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 94915623
4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 21341688

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride (CID 45263899) is (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride is Cc1ccccc1NC(=O)[C@@H]1C[C@H](NC(=O)CCCCC/N=C(\N)N[N+](=O)[O-])CN1.Cl.
What is the InChIKey of (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is OUPIIHIYKFVYHE-DMLYUBSXSA-N. The full InChI is InChI=1S/C19H29N7O4.ClH/c1-13-7-4-5-8-15(13)24-18(28)16-11-14(12-22-16)23-17(27)9-3-2-6-10-21-19(20)25-26(29)30;/h4-5,7-8,14,16,22H,2-3,6,9-12H2,1H3,(H,23,27)(H,24,28)(H3,20,21,25);1H/t14-,16-;/m0./s1.
What are the key properties of (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 455.95 g/mol, XLogP of 0.86, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[6-[[amino(nitramido)methylidene]amino]hexanoylamino]-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45263899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).