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

C15H30Cl2N6O5 — CID 71472255

IUPACethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride
SMILESCCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C15H28N6O5.2ClH/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);2*1H/t10-,11+,12-;;/m1../s1
InChIKeyBLXNHCCOAAFKDQ-MEEFYBHTSA-N
MW445.35 g/mol
LogP0.22
Rot. Bonds8

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

ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride (PubChem CID 71472255) has the molecular formula C15H30Cl2N6O5 and a molecular weight of 445.35 g/mol. Its IUPAC name is ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride
PubChem CID71472255
Molecular FormulaC15H30Cl2N6O5
Molecular Weight445.35 g/mol
Exact Mass444.17
IUPAC Nameethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride
SMILESCCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C15H28N6O5.2ClH/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);2*1H/t10-,11+,12-;;/m1../s1
InChIKeyBLXNHCCOAAFKDQ-MEEFYBHTSA-N
XLogP0.22
TPSA166.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 50.22
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride?
The IUPAC name of ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride (CID 71472255) is ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride?
The canonical SMILES for ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride is CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].Cl.Cl.
What is the InChIKey of ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride?
The InChIKey is BLXNHCCOAAFKDQ-MEEFYBHTSA-N. The full InChI is InChI=1S/C15H28N6O5.2ClH/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);2*1H/t10-,11+,12-;;/m1../s1.
What are the key properties of ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride?
ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride has a molecular weight of 445.35 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 71472255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).