ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride

C15H29ClN6O5 — CID 169410046

IUPACethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)C(N)CCCNC(N)=N[N+](=O)[O-].Cl
InChIInChI=1S/C15H28N6O5.ClH/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);1H/t10-,11?,12-;/m1./s1
InChIKeyKYMBEZAOVMYAGM-ZZCQIGCDSA-N
MW408.89 g/mol
LogP-0.20
Rot. Bonds8

About ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride

ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride (PubChem CID 169410046) has the molecular formula C15H29ClN6O5 and a molecular weight of 408.89 g/mol. Its IUPAC name is ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride
PubChem CID169410046
Molecular FormulaC15H29ClN6O5
Molecular Weight408.89 g/mol
Exact Mass408.19
IUPAC Nameethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)C(N)CCCNC(N)=N[N+](=O)[O-].Cl
InChIInChI=1S/C15H28N6O5.ClH/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);1H/t10-,11?,12-;/m1./s1
InChIKeyKYMBEZAOVMYAGM-ZZCQIGCDSA-N
XLogP-0.20
TPSA166.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
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

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 (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 133109099
ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate
CID 135531362
ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 59905358
(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid
CID 135409365
benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 173477732
1-[(2S)-2-aminobutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 103871148
1-butyl-2-nitroguanidine
CID 135996675
ethyl 4-[(2S)-2-aminohexanoyl]thiomorpholine-3-carboxylate
CID 107144406
(2R)-2-amino-1-(2,4-dimethylpiperidin-1-yl)pentan-1-one
CID 103796187
2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide
CID 172951782

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride (CID 169410046) is ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride is CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)C(N)CCCNC(N)=N[N+](=O)[O-].Cl.
What is the InChIKey of ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride?
The InChIKey is KYMBEZAOVMYAGM-ZZCQIGCDSA-N. The full InChI is InChI=1S/C15H28N6O5.ClH/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);1H/t10-,11?,12-;/m1./s1.
What are the key properties of ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride?
ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of -0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 169410046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).