ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate

C20H36N6O7 — CID 59905358

IUPACethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CC(C)CCN1C(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N6O7/c1-6-32-17(28)15-12-13(2)9-11-25(15)16(27)14(23-19(29)33-20(3,4)5)8-7-10-22-18(21)24-26(30)31/h13-15H,6-12H2,1-5H3,(H,23,29)(H3,21,22,24)/t13?,14-,15?/m1/s1
InChIKeyIXUJSLMIDVNADJ-SHARSMKWSA-N
MW472.54 g/mol
LogP0.95
Rot. Bonds9

About ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate

ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate (PubChem CID 59905358) has the molecular formula C20H36N6O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
PubChem CID59905358
Molecular FormulaC20H36N6O7
Molecular Weight472.54 g/mol
Exact Mass472.26
IUPAC Nameethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CC(C)CCN1C(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N6O7/c1-6-32-17(28)15-12-13(2)9-11-25(15)16(27)14(23-19(29)33-20(3,4)5)8-7-10-22-18(21)24-26(30)31/h13-15H,6-12H2,1-5H3,(H,23,29)(H3,21,22,24)/t13?,14-,15?/m1/s1
InChIKeyIXUJSLMIDVNADJ-SHARSMKWSA-N
XLogP0.95
TPSA178.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 170458255
ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 133109099
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
dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
CID 10395232
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
CID 13245618
benzyl (2R,4S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 169444789
ethyl (2R,4R)-1-[2-amino-5-[(N'-nitrocarbamimidoyl)amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride
CID 169410046
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764
(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 11456145
(2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 124762465
(2S,4R)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 124762464

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate (CID 59905358) is ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate is CCOC(=O)C1CC(C)CCN1C(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate?
The InChIKey is IXUJSLMIDVNADJ-SHARSMKWSA-N. The full InChI is InChI=1S/C20H36N6O7/c1-6-32-17(28)15-12-13(2)9-11-25(15)16(27)14(23-19(29)33-20(3,4)5)8-7-10-22-18(21)24-26(30)31/h13-15H,6-12H2,1-5H3,(H,23,29)(H3,21,22,24)/t13?,14-,15?/m1/s1.
What are the key properties of ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate?
ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate is sourced from PubChem (CID 59905358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).