(2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C33H38N2O5 — CID 57149275

IUPAC(2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc([C@]2(c3ccc4c(c3)OCO4)[C@@H](C(=O)O)CCN2CC(=O)NCCCCc2cccc(C)c2)cc1
InChIInChI=1S/C33H38N2O5/c1-3-24-10-12-26(13-11-24)33(27-14-15-29-30(20-27)40-22-39-29)28(32(37)38)16-18-35(33)21-31(36)34-17-5-4-8-25-9-6-7-23(2)19-25/h6-7,9-15,19-20,28H,3-5,8,16-18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t28-,33+/m1/s1
InChIKeyHDEAOPGFUPACPT-YDYNHKSESA-N
MW542.68 g/mol
LogP5.08
Rot. Bonds11

About (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 57149275) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID57149275
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name(2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc([C@]2(c3ccc4c(c3)OCO4)[C@@H](C(=O)O)CCN2CC(=O)NCCCCc2cccc(C)c2)cc1
InChIInChI=1S/C33H38N2O5/c1-3-24-10-12-26(13-11-24)33(27-14-15-29-30(20-27)40-22-39-29)28(32(37)38)16-18-35(33)21-31(36)34-17-5-4-8-25-9-6-7-23(2)19-25/h6-7,9-15,19-20,28H,3-5,8,16-18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t28-,33+/m1/s1
InChIKeyHDEAOPGFUPACPT-YDYNHKSESA-N
XLogP5.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 175720921
(2S,3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54059988
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-phenylpropyl)acetamide
CID 7692099
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
(2S,3S,4S)-4-(1-benzofuran-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54515381
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
CID 108998701
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-butylacetamide
CID 7691962
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132663618
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
N-[3-(3-methylphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100516624

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 57149275) is (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCc1ccc([C@]2(c3ccc4c(c3)OCO4)[C@@H](C(=O)O)CCN2CC(=O)NCCCCc2cccc(C)c2)cc1.
What is the InChIKey of (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HDEAOPGFUPACPT-YDYNHKSESA-N. The full InChI is InChI=1S/C33H38N2O5/c1-3-24-10-12-26(13-11-24)33(27-14-15-29-30(20-27)40-22-39-29)28(32(37)38)16-18-35(33)21-31(36)34-17-5-4-8-25-9-6-7-23(2)19-25/h6-7,9-15,19-20,28H,3-5,8,16-18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t28-,33+/m1/s1.
What are the key properties of (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 542.68 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57149275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).