(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C30H40N2O6 — CID 10673644

IUPAC(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H40N2O6/c1-4-6-14-31(15-7-5-2)27(33)20-32-19-24(22-10-13-25-26(18-22)38-17-16-37-25)28(30(34)35)29(32)21-8-11-23(36-3)12-9-21/h8-13,18,24,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/t24-,28-,29+/m1/s1
InChIKeyDFPCVVZATIUBJZ-USOMCTOXSA-N
MW524.66 g/mol
LogP4.74
Rot. Bonds12

About (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10673644) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10673644
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H40N2O6/c1-4-6-14-31(15-7-5-2)27(33)20-32-19-24(22-10-13-25-26(18-22)38-17-16-37-25)28(30(34)35)29(32)21-8-11-23(36-3)12-9-21/h8-13,18,24,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/t24-,28-,29+/m1/s1
InChIKeyDFPCVVZATIUBJZ-USOMCTOXSA-N
XLogP4.74
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10673644) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DFPCVVZATIUBJZ-USOMCTOXSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-4-6-14-31(15-7-5-2)27(33)20-32-19-24(22-10-13-25-26(18-22)38-17-16-37-25)28(30(34)35)29(32)21-8-11-23(36-3)12-9-21/h8-13,18,24,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/t24-,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 524.66 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10673644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).