(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

C34H40N2O5 — CID 54059988

IUPAC(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
SMILESCCc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCCO4)CN2CC(=O)NCCCCc2cccc(C)c2)cc1
InChIInChI=1S/C34H40N2O5/c1-3-24-10-12-26(13-11-24)33-32(34(38)39)28(27-14-15-29-30(20-27)41-18-17-40-29)21-36(33)22-31(37)35-16-5-4-8-25-9-6-7-23(2)19-25/h6-7,9-15,19-20,28,32-33H,3-5,8,16-18,21-22H2,1-2H3,(H,35,37)(H,38,39)/t28-,32+,33-/m1/s1
InChIKeyLYZPDCGVZSTLAE-ZSUPJWAMSA-N
MW556.70 g/mol
LogP5.31
Rot. Bonds11

About (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

(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 (PubChem CID 54059988) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54059988
Molecular FormulaC34H40N2O5
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC Name(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
SMILESCCc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCCO4)CN2CC(=O)NCCCCc2cccc(C)c2)cc1
InChIInChI=1S/C34H40N2O5/c1-3-24-10-12-26(13-11-24)33-32(34(38)39)28(27-14-15-29-30(20-27)41-18-17-40-29)21-36(33)22-31(37)35-16-5-4-8-25-9-6-7-23(2)19-25/h6-7,9-15,19-20,28,32-33H,3-5,8,16-18,21-22H2,1-2H3,(H,35,37)(H,38,39)/t28-,32+,33-/m1/s1
InChIKeyLYZPDCGVZSTLAE-ZSUPJWAMSA-N
XLogP5.31
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCCO4)CN2CC(=O)NCCCCc2cccc(C)c2)cc1.
What is the InChIKey of (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?
The InChIKey is LYZPDCGVZSTLAE-ZSUPJWAMSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-3-24-10-12-26(13-11-24)33-32(34(38)39)28(27-14-15-29-30(20-27)41-18-17-40-29)21-36(33)22-31(37)35-16-5-4-8-25-9-6-7-23(2)19-25/h6-7,9-15,19-20,28,32-33H,3-5,8,16-18,21-22H2,1-2H3,(H,35,37)(H,38,39)/t28-,32+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.70 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54059988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).