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

C33H38N2O6 — CID 10698065

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C33H38N2O6/c1-4-21(5-2)31(22-9-7-6-8-10-22)34-29(36)19-35-18-26(24-13-16-27-28(17-24)41-20-40-27)30(33(37)38)32(35)23-11-14-25(39-3)15-12-23/h6-17,21,26,30-32H,4-5,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,31?,32+/m1/s1
InChIKeyBSUWUKYJNUNGOM-CAMINTRRSA-N
MW558.68 g/mol
LogP5.56
Rot. Bonds11

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10698065) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10698065
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C33H38N2O6/c1-4-21(5-2)31(22-9-7-6-8-10-22)34-29(36)19-35-18-26(24-13-16-27-28(17-24)41-20-40-27)30(33(37)38)32(35)23-11-14-25(39-3)15-12-23/h6-17,21,26,30-32H,4-5,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,31?,32+/m1/s1
InChIKeyBSUWUKYJNUNGOM-CAMINTRRSA-N
XLogP5.56
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10698065) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCC(CC)C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BSUWUKYJNUNGOM-CAMINTRRSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-4-21(5-2)31(22-9-7-6-8-10-22)34-29(36)19-35-18-26(24-13-16-27-28(17-24)41-20-40-27)30(33(37)38)32(35)23-11-14-25(39-3)15-12-23/h6-17,21,26,30-32H,4-5,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,31?,32+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 558.68 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2-ethyl-1-phenylbutyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10698065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).