ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate

C16H26N6O4 — CID 4987379

IUPACethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate
SMILESCCOC(=O)C(CCCN=C(N)N)NC(=O)c1coc(C2CCCN2)n1
InChIInChI=1S/C16H26N6O4/c1-2-25-15(24)11(6-4-8-20-16(17)18)21-13(23)12-9-26-14(22-12)10-5-3-7-19-10/h9-11,19H,2-8H2,1H3,(H,21,23)(H4,17,18,20)
InChIKeyFEGOPRULHIJTBH-UHFFFAOYSA-N
MW366.42 g/mol
LogP-0.19
Rot. Bonds9

About ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate

ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate (PubChem CID 4987379) has the molecular formula C16H26N6O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate
PubChem CID4987379
Molecular FormulaC16H26N6O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Nameethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate
SMILESCCOC(=O)C(CCCN=C(N)N)NC(=O)c1coc(C2CCCN2)n1
InChIInChI=1S/C16H26N6O4/c1-2-25-15(24)11(6-4-8-20-16(17)18)21-13(23)12-9-26-14(22-12)10-5-3-7-19-10/h9-11,19H,2-8H2,1H3,(H,21,23)(H4,17,18,20)
InChIKeyFEGOPRULHIJTBH-UHFFFAOYSA-N
XLogP-0.19
TPSA157.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
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'}

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Related Compounds

ethyl 5-(diaminomethylideneamino)-2-[(2-piperidin-3-yl-1,3-oxazole-4-carbonyl)amino]pentanoate
CID 3836348
methyl 3-phenyl-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 3704822
N-octadecyl-2-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 4994793
N-heptyl-2-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 3433625
diethyl 2-[(2-piperidin-4-yl-1,3-oxazole-4-carbonyl)amino]pentanedioate
CID 3852120
N-(3-methylbutyl)-2-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 3439628
N-(3-methoxypropyl)-2-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 3665787
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
N-heptan-2-yl-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
CID 3785755
methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate
CID 3541780
(2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 138747422
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
CID 162290476

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate?
The IUPAC name of ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate (CID 4987379) is ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate.
What is the SMILES notation for ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate?
The canonical SMILES for ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate is CCOC(=O)C(CCCN=C(N)N)NC(=O)c1coc(C2CCCN2)n1.
What is the InChIKey of ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate?
The InChIKey is FEGOPRULHIJTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O4/c1-2-25-15(24)11(6-4-8-20-16(17)18)21-13(23)12-9-26-14(22-12)10-5-3-7-19-10/h9-11,19H,2-8H2,1H3,(H,21,23)(H4,17,18,20).
What are the key properties of ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate?
ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate has a molecular weight of 366.42 g/mol, XLogP of -0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate is sourced from PubChem (CID 4987379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).