(4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C16H29N5O6 — CID 130322776

IUPAC(4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)ON1COCCCC1=O
InChIInChI=1S/C16H29N5O6/c1-16(2,3)26-15(24)20-11(6-4-8-19-14(17)18)13(23)27-21-10-25-9-5-7-12(21)22/h11H,4-10H2,1-3H3,(H,20,24)(H4,17,18,19)
InChIKeyOVGNGPJRSZJEJF-UHFFFAOYSA-N
MW387.44 g/mol
LogP-0.01
Rot. Bonds7

About (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 130322776) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID130322776
Molecular FormulaC16H29N5O6
Molecular Weight387.44 g/mol
Exact Mass387.21
IUPAC Name(4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)ON1COCCCC1=O
InChIInChI=1S/C16H29N5O6/c1-16(2,3)26-15(24)20-11(6-4-8-19-14(17)18)13(23)27-21-10-25-9-5-7-12(21)22/h11H,4-10H2,1-3H3,(H,20,24)(H4,17,18,19)
InChIKeyOVGNGPJRSZJEJF-UHFFFAOYSA-N
XLogP-0.01
TPSA158.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.01
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'}

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Related Compounds

methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11811104
[(2S)-2,3-dihydroxypropyl] (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101142488
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140607704
5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate
CID 139351749
tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate
CID 176596594

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 130322776) is (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)ON1COCCCC1=O.
What is the InChIKey of (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is OVGNGPJRSZJEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-16(2,3)26-15(24)20-11(6-4-8-19-14(17)18)13(23)27-21-10-25-9-5-7-12(21)22/h11H,4-10H2,1-3H3,(H,20,24)(H4,17,18,19).
What are the key properties of (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 387.44 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,3-oxazepan-3-yl) 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 130322776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).