methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C21H31N3O4 — CID 22863655

IUPACmethyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](CNC(=O)CCCN)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C21H31N3O4/c1-28-20(26)14-17-13-18(15-23-19(25)10-5-11-22)24(21(17)27)12-6-9-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15,22H2,1H3,(H,23,25)/t17-,18-/m0/s1
InChIKeySOJGDNQCEMDBSY-ROUUACIJSA-N
MW389.50 g/mol
LogP1.25
Rot. Bonds11

About methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 22863655) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
PubChem CID22863655
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namemethyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](CNC(=O)CCCN)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C21H31N3O4/c1-28-20(26)14-17-13-18(15-23-19(25)10-5-11-22)24(21(17)27)12-6-9-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15,22H2,1H3,(H,23,25)/t17-,18-/m0/s1
InChIKeySOJGDNQCEMDBSY-ROUUACIJSA-N
XLogP1.25
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate with MolForge

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Related Compounds

(2S)-1-[(2S)-6-azaniumyl-2-[[(1S)-1-carboxylato-3-phenylpropyl]azaniumyl]hexanoyl]pyrrolidine-2-carboxylate
CID 11865407
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate
CID 40466924
(2S,4S)-Methyl 1-acetyl-4-(cinnamamido)pyrrolidine-2-carboxylate
CID 25147057
MeOSuc-D-Phe-Pro-Val-CF3
CID 44353324
MeOSuc-Val-Pro-Phe-CF3
CID 44353439
(S)-1-((S)-3-methyl-2-(4-phenylbutanamido)butanoyl)pyrrolidine-2-carboxylic acid
CID 46889302
Methyl 4-{[(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino}butanoate
CID 657561
(2S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 72200404
1-(2S-(1S-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl)-pyrrolidine-2S-carboxylic acid ethyl ester
CID 11384161
methyl 5-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxopentanoate
CID 12184008
ethyl 5-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxopentanoate
CID 44186200
hexyl 5-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxopentanoate
CID 44186261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 22863655) is methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](CNC(=O)CCCN)N(CCCc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The InChIKey is SOJGDNQCEMDBSY-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-28-20(26)14-17-13-18(15-23-19(25)10-5-11-22)24(21(17)27)12-6-9-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15,22H2,1H3,(H,23,25)/t17-,18-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 389.50 g/mol, XLogP of 1.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[(4-aminobutanoylamino)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22863655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).