(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C28H36N2O6 — CID 10553316

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H36N2O6/c1-4-5-6-7-14-29(2)25(31)17-30-16-22(20-10-13-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-8-11-21(34-3)12-9-19/h8-13,15,22,26-27H,4-7,14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1
InChIKeyJIGJEGNQTUNWHV-WDDWZANVSA-N
MW496.60 g/mol
LogP4.30
Rot. Bonds11

About (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10553316) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10553316
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H36N2O6/c1-4-5-6-7-14-29(2)25(31)17-30-16-22(20-10-13-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-8-11-21(34-3)12-9-19/h8-13,15,22,26-27H,4-7,14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1
InChIKeyJIGJEGNQTUNWHV-WDDWZANVSA-N
XLogP4.30
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10553316) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JIGJEGNQTUNWHV-WDDWZANVSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-4-5-6-7-14-29(2)25(31)17-30-16-22(20-10-13-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-8-11-21(34-3)12-9-19/h8-13,15,22,26-27H,4-7,14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 496.60 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[hexyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10553316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).