(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate

C14H23N5O5 — CID 139351749

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate
SMILESCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H23N5O5/c1-2-10(20)18-9(5-3-4-8-17-14(15)16)13(23)24-19-11(21)6-7-12(19)22/h9H,2-8H2,1H3,(H,18,20)(H4,15,16,17)/t9-/m0/s1
InChIKeyOWEWABVFSMUBOY-VIFPVBQESA-N
MW341.37 g/mol
LogP-1.07
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate (PubChem CID 139351749) has the molecular formula C14H23N5O5 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate
PubChem CID139351749
Molecular FormulaC14H23N5O5
Molecular Weight341.37 g/mol
Exact Mass341.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate
SMILESCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H23N5O5/c1-2-10(20)18-9(5-3-4-8-17-14(15)16)13(23)24-19-11(21)6-7-12(19)22/h9H,2-8H2,1H3,(H,18,20)(H4,15,16,17)/t9-/m0/s1
InChIKeyOWEWABVFSMUBOY-VIFPVBQESA-N
XLogP-1.07
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 5-1.07
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate
CID 139424652
(2,5-dioxopyrrolidin-1-yl) 2-(ethoxycarbonylamino)-6-(propanoylamino)hexanoate
CID 88950084
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140607704
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate
CID 20641312
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 19347851
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-oxo-5-(propylamino)pentanoate
CID 58840414
ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 20841626
ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid
CID 6451753
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate (CID 139351749) is (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate is CCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate?
The InChIKey is OWEWABVFSMUBOY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H23N5O5/c1-2-10(20)18-9(5-3-4-8-17-14(15)16)13(23)24-19-11(21)6-7-12(19)22/h9H,2-8H2,1H3,(H,18,20)(H4,15,16,17)/t9-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate has a molecular weight of 341.37 g/mol, XLogP of -1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate is sourced from PubChem (CID 139351749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).