(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione

C26H42N6O10 — CID 161128383

IUPAC(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione
SMILESCC[C@@H](C(N)=O)N1CC(CN)CC1=O.CC[C@@H](C(N)=O)N1CC(CNC(=O)CCC(=O)O)CC1=O.O=C1CCC(=O)O1
InChIInChI=1S/C13H21N3O5.C9H17N3O2.C4H4O3/c1-2-9(13(14)21)16-7-8(5-11(16)18)6-15-10(17)3-4-12(19)20;1-2-7(9(11)14)12-5-6(4-10)3-8(12)13;5-3-1-2-4(6)7-3/h8-9H,2-7H2,1H3,(H2,14,21)(H,15,17)(H,19,20);6-7H,2-5,10H2,1H3,(H2,11,14);1-2H2/t8?,9-;6?,7-;/m00./s1
InChIKeyULVVWZDTRFWVMD-NOPFMNLESA-N
MW598.65 g/mol
LogP-2.01
Rot. Bonds12

About (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione

(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione (PubChem CID 161128383) has the molecular formula C26H42N6O10 and a molecular weight of 598.65 g/mol. Its IUPAC name is (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione.

Molecular Properties

Compound Name(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione
PubChem CID161128383
Molecular FormulaC26H42N6O10
Molecular Weight598.65 g/mol
Exact Mass598.30
IUPAC Name(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione
SMILESCC[C@@H](C(N)=O)N1CC(CN)CC1=O.CC[C@@H](C(N)=O)N1CC(CNC(=O)CCC(=O)O)CC1=O.O=C1CCC(=O)O1
InChIInChI=1S/C13H21N3O5.C9H17N3O2.C4H4O3/c1-2-9(13(14)21)16-7-8(5-11(16)18)6-15-10(17)3-4-12(19)20;1-2-7(9(11)14)12-5-6(4-10)3-8(12)13;5-3-1-2-4(6)7-3/h8-9H,2-7H2,1H3,(H2,14,21)(H,15,17)(H,19,20);6-7H,2-5,10H2,1H3,(H2,11,14);1-2H2/t8?,9-;6?,7-;/m00./s1
InChIKeyULVVWZDTRFWVMD-NOPFMNLESA-N
XLogP-2.01
TPSA262.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione with MolForge

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Related Compounds

N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-(cyclooctadecylmethyl)butanediamide
CID 166955858
N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane
CID 167542037
(2R)-2-[4-[[(2-bromoacetyl)amino]methyl]-2-oxopyrrolidin-1-yl]butanamide
CID 59400524
N-[[1-(1-amino-1-oxobutan-2-yl)-5-oxopyrrolidin-3-yl]methyl]-5-(cyclodecapentaenyl)-4-oxopentanamide
CID 91213723
N-methyl-N'-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methyl]butanediamide
CID 163470900
(2,5-dioxopyrrolidin-1-yl) 4-[[1-[(2R)-1-(methylamino)-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoate
CID 163992050
(2R)-2-[(4R)-4-(2,2-dimethylpropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 135828034
(2S)-2-[(4R)-4-(2,2-dideuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 122551749
cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide
CID 163628325
(2S)-2-[(4S)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 166174604
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168658772
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 168658755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione?
The IUPAC name of (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione (CID 161128383) is (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione.
What is the SMILES notation for (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione?
The canonical SMILES for (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione is CC[C@@H](C(N)=O)N1CC(CN)CC1=O.CC[C@@H](C(N)=O)N1CC(CNC(=O)CCC(=O)O)CC1=O.O=C1CCC(=O)O1.
What is the InChIKey of (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione?
The InChIKey is ULVVWZDTRFWVMD-NOPFMNLESA-N. The full InChI is InChI=1S/C13H21N3O5.C9H17N3O2.C4H4O3/c1-2-9(13(14)21)16-7-8(5-11(16)18)6-15-10(17)3-4-12(19)20;1-2-7(9(11)14)12-5-6(4-10)3-8(12)13;5-3-1-2-4(6)7-3/h8-9H,2-7H2,1H3,(H2,14,21)(H,15,17)(H,19,20);6-7H,2-5,10H2,1H3,(H2,11,14);1-2H2/t8?,9-;6?,7-;/m00./s1.
What are the key properties of (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione?
(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione has a molecular weight of 598.65 g/mol, XLogP of -2.01, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione is sourced from PubChem (CID 161128383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).