(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate

C14H20N4O7 — CID 142732287

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
SMILESNC(=O)C[C@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(N)=O
InChIInChI=1S/C14H20N4O7/c15-9(19)7-8(14(16)24)17-10(20)3-1-2-4-13(23)25-18-11(21)5-6-12(18)22/h8H,1-7H2,(H2,15,19)(H2,16,24)(H,17,20)/t8-/m0/s1
InChIKeyHNCJUAMCFUZFSY-QMMMGPOBSA-N
MW356.34 g/mol
LogP-2.00
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate (PubChem CID 142732287) has the molecular formula C14H20N4O7 and a molecular weight of 356.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
PubChem CID142732287
Molecular FormulaC14H20N4O7
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
SMILESNC(=O)C[C@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(N)=O
InChIInChI=1S/C14H20N4O7/c15-9(19)7-8(14(16)24)17-10(20)3-1-2-4-13(23)25-18-11(21)5-6-12(18)22/h8H,1-7H2,(H2,15,19)(H2,16,24)(H,17,20)/t8-/m0/s1
InChIKeyHNCJUAMCFUZFSY-QMMMGPOBSA-N
XLogP-2.00
TPSA178.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
CID 89032054
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 170024756
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1,2-diamino-1-oxohexan-3-yl]amino]-5-oxopentanoate
CID 88919145
5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate (CID 142732287) is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate is NC(=O)C[C@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(N)=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?
The InChIKey is HNCJUAMCFUZFSY-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H20N4O7/c15-9(19)7-8(14(16)24)17-10(20)3-1-2-4-13(23)25-18-11(21)5-6-12(18)22/h8H,1-7H2,(H2,15,19)(H2,16,24)(H,17,20)/t8-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate has a molecular weight of 356.34 g/mol, XLogP of -2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 142732287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).