(2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid

C17H29N3O4 — CID 125120295

IUPAC(2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCCN1CCC[C@H]1CN1C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1=O
InChIInChI=1S/C17H29N3O4/c1-4-19-7-5-6-13(19)10-20-9-12(8-14(20)21)16(22)18-15(11(2)3)17(23)24/h11-13,15H,4-10H2,1-3H3,(H,18,22)(H,23,24)/t12-,13-,15-/m0/s1
InChIKeyLEYWQPZXSKCWGA-YDHLFZDLSA-N
MW339.44 g/mol
LogP0.54
Rot. Bonds7

About (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 125120295) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID125120295
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name(2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCCN1CCC[C@H]1CN1C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1=O
InChIInChI=1S/C17H29N3O4/c1-4-19-7-5-6-13(19)10-20-9-12(8-14(20)21)16(22)18-15(11(2)3)17(23)24/h11-13,15H,4-10H2,1-3H3,(H,18,22)(H,23,24)/t12-,13-,15-/m0/s1
InChIKeyLEYWQPZXSKCWGA-YDHLFZDLSA-N
XLogP0.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363378
(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119361052
N-[(2S)-1-aminopropan-2-yl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;dihydrochloride
CID 120507176
(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366459
1-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500643
1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168695738
N-(3-aminopropyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 119405501
1-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;dihydrochloride
CID 119560421
1-[(1-ethylpyrrolidin-2-yl)methyl]-N-(2-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;dihydrochloride
CID 120600386
(3R)-N-(4,5-dihydro-1,3-thiazol-2-yl)-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 96533277
(3R)-N-(2-ethylpyrimidin-5-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 124572011
(3S)-N-(2-ethylpyrimidin-5-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 124572012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid (CID 125120295) is (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid is CCN1CCC[C@H]1CN1C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1=O.
What is the InChIKey of (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is LEYWQPZXSKCWGA-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-4-19-7-5-6-13(19)10-20-9-12(8-14(20)21)16(22)18-15(11(2)3)17(23)24/h11-13,15H,4-10H2,1-3H3,(H,18,22)(H,23,24)/t12-,13-,15-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 339.44 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 125120295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).