(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate

C15H25N5O5 — CID 139424652

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate
SMILESCCC(=O)N[C@@H](CCCCN/C(N)=N/C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H25N5O5/c1-3-11(21)19-10(6-4-5-9-18-15(16)17-2)14(24)25-20-12(22)7-8-13(20)23/h10H,3-9H2,1-2H3,(H,19,21)(H3,16,17,18)/t10-/m0/s1
InChIKeyVKQYVPOETDZKIB-JTQLQIEISA-N
MW355.40 g/mol
LogP-0.81
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate (PubChem CID 139424652) has the molecular formula C15H25N5O5 and a molecular weight of 355.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate
PubChem CID139424652
Molecular FormulaC15H25N5O5
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate
SMILESCCC(=O)N[C@@H](CCCCN/C(N)=N/C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H25N5O5/c1-3-11(21)19-10(6-4-5-9-18-15(16)17-2)14(24)25-20-12(22)7-8-13(20)23/h10H,3-9H2,1-2H3,(H,19,21)(H3,16,17,18)/t10-/m0/s1
InChIKeyVKQYVPOETDZKIB-JTQLQIEISA-N
XLogP-0.81
TPSA143.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 5-0.81
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) 2-(ethoxycarbonylamino)-6-(propanoylamino)hexanoate
CID 88950084
(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate
CID 139351749
6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate
CID 160722960
(2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate
CID 160808302
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate
CID 20641312
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-oxo-5-(propylamino)pentanoate
CID 58840414
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoate
CID 58668212
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-(methylamino)hexanoyl]amino]propanoate
CID 135254373

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate (CID 139424652) is (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate is CCC(=O)N[C@@H](CCCCN/C(N)=N/C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate?
The InChIKey is VKQYVPOETDZKIB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25N5O5/c1-3-11(21)19-10(6-4-5-9-18-15(16)17-2)14(24)25-20-12(22)7-8-13(20)23/h10H,3-9H2,1-2H3,(H,19,21)(H3,16,17,18)/t10-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate has a molecular weight of 355.40 g/mol, XLogP of -0.81, 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-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate is sourced from PubChem (CID 139424652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).