(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid

C29H45N3O7 — CID 71107520

IUPAC(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(CC)C(C)=O
InChIInChI=1S/C29H45N3O7/c1-5-8-11-31(12-9-6-2)26(35)17-32-16-23(21-14-22(18-33)28-25(15-21)38-19-39-28)27(29(36)37)24(32)10-13-30(7-3)20(4)34/h14-15,23-24,27,33H,5-13,16-19H2,1-4H3,(H,36,37)/t23-,24+,27-/m1/s1
InChIKeyQAPQOTGSOKPTDF-ONBPZOJHSA-N
MW547.69 g/mol
LogP3.06
Rot. Bonds15

About (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 71107520) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID71107520
Molecular FormulaC29H45N3O7
Molecular Weight547.69 g/mol
Exact Mass547.33
IUPAC Name(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(CC)C(C)=O
InChIInChI=1S/C29H45N3O7/c1-5-8-11-31(12-9-6-2)26(35)17-32-16-23(21-14-22(18-33)28-25(15-21)38-19-39-28)27(29(36)37)24(32)10-13-30(7-3)20(4)34/h14-15,23-24,27,33H,5-13,16-19H2,1-4H3,(H,36,37)/t23-,24+,27-/m1/s1
InChIKeyQAPQOTGSOKPTDF-ONBPZOJHSA-N
XLogP3.06
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (CID 71107520) is (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(CC)C(C)=O.
What is the InChIKey of (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is QAPQOTGSOKPTDF-ONBPZOJHSA-N. The full InChI is InChI=1S/C29H45N3O7/c1-5-8-11-31(12-9-6-2)26(35)17-32-16-23(21-14-22(18-33)28-25(15-21)38-19-39-28)27(29(36)37)24(32)10-13-30(7-3)20(4)34/h14-15,23-24,27,33H,5-13,16-19H2,1-4H3,(H,36,37)/t23-,24+,27-/m1/s1.
What are the key properties of (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 547.69 g/mol, XLogP of 3.06, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).