ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate

C15H28N6O5 — CID 133109099

IUPACethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C)CCN1C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C15H28N6O5/c1-3-26-14(23)12-9-10(2)6-8-20(12)13(22)11(16)5-4-7-18-15(17)19-21(24)25/h10-12H,3-9,16H2,1-2H3,(H3,17,18,19)/t10-,11?,12-/m0/s1
InChIKeyFQJRPNXNFXYTHZ-PRWSFJOGSA-N
MW372.43 g/mol
LogP-0.62
Rot. Bonds8

About ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate

ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate (PubChem CID 133109099) has the molecular formula C15H28N6O5 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate
PubChem CID133109099
Molecular FormulaC15H28N6O5
Molecular Weight372.43 g/mol
Exact Mass372.21
IUPAC Nameethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](C)CCN1C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C15H28N6O5/c1-3-26-14(23)12-9-10(2)6-8-20(12)13(22)11(16)5-4-7-18-15(17)19-21(24)25/h10-12H,3-9,16H2,1-2H3,(H3,17,18,19)/t10-,11?,12-/m0/s1
InChIKeyFQJRPNXNFXYTHZ-PRWSFJOGSA-N
XLogP-0.62
TPSA166.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
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

ethyl (2R,4S)-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride
CID 163202961
ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride
CID 71472255
ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 59905358
ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride
CID 169410046
(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide
CID 73354378
benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 170458255
ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate
CID 67639889
benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 169444789
2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride
CID 70087743
(2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide
CID 73349915
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 124762465

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate (CID 133109099) is ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](C)CCN1C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate?
The InChIKey is FQJRPNXNFXYTHZ-PRWSFJOGSA-N. The full InChI is InChI=1S/C15H28N6O5/c1-3-26-14(23)12-9-10(2)6-8-20(12)13(22)11(16)5-4-7-18-15(17)19-21(24)25/h10-12H,3-9,16H2,1-2H3,(H3,17,18,19)/t10-,11?,12-/m0/s1.
What are the key properties of ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate?
ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate has a molecular weight of 372.43 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate is sourced from PubChem (CID 133109099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).