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

C29H41N3O5 — CID 10529742

IUPAC(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C
InChIInChI=1S/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/t23-,24+,28-/m1/s1
InChIKeyPTWHEHNWQHTLPY-FMGHJNRGSA-N
MW511.66 g/mol
LogP4.28
Rot. Bonds13

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10529742) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10529742
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C
InChIInChI=1S/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/t23-,24+,28-/m1/s1
InChIKeyPTWHEHNWQHTLPY-FMGHJNRGSA-N
XLogP4.28
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 10529742) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C.
What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PTWHEHNWQHTLPY-FMGHJNRGSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/t23-,24+,28-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 511.66 g/mol, XLogP of 4.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10529742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).