(2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C30H40N2O6 — CID 10196220

IUPAC(2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCC[C@H](C(=O)N(CCC)CCC)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H40N2O6/c1-5-8-24(29(33)31(15-6-2)16-7-3)32-18-23(21-11-14-25-26(17-21)38-19-37-25)27(30(34)35)28(32)20-9-12-22(36-4)13-10-20/h9-14,17,23-24,27-28H,5-8,15-16,18-19H2,1-4H3,(H,34,35)/t23-,24+,27+,28-/m0/s1
InChIKeyWDFVWPLFSJGMFD-COHKGRJRSA-N
MW524.66 g/mol
LogP5.08
Rot. Bonds12

About (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10196220) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10196220
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Name(2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCC[C@H](C(=O)N(CCC)CCC)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H40N2O6/c1-5-8-24(29(33)31(15-6-2)16-7-3)32-18-23(21-11-14-25-26(17-21)38-19-37-25)27(30(34)35)28(32)20-9-12-22(36-4)13-10-20/h9-14,17,23-24,27-28H,5-8,15-16,18-19H2,1-4H3,(H,34,35)/t23-,24+,27+,28-/m0/s1
InChIKeyWDFVWPLFSJGMFD-COHKGRJRSA-N
XLogP5.08
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10196220) is (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCC[C@H](C(=O)N(CCC)CCC)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WDFVWPLFSJGMFD-COHKGRJRSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-5-8-24(29(33)31(15-6-2)16-7-3)32-18-23(21-11-14-25-26(17-21)38-19-37-25)27(30(34)35)28(32)20-9-12-22(36-4)13-10-20/h9-14,17,23-24,27-28H,5-8,15-16,18-19H2,1-4H3,(H,34,35)/t23-,24+,27+,28-/m0/s1.
What are the key properties of (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 524.66 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10196220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).