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

C27H37N3O8 — CID 87761481

IUPAC(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(OCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCN1C(=O)CCC1=O
InChIInChI=1S/C27H37N3O8/c1-3-5-11-30(38-13-4-2)25(33)16-28-15-19(18-6-7-21-22(14-18)37-17-36-21)26(27(34)35)20(28)10-12-29-23(31)8-9-24(29)32/h6-7,14,19-20,26H,3-5,8-13,15-17H2,1-2H3,(H,34,35)/t19-,20-,26+/m1/s1
InChIKeyPQKSKBDJTNZDGL-KYTVRQNUSA-N
MW531.61 g/mol
LogP2.39
Rot. Bonds13

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

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 87761481) has the molecular formula C27H37N3O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID87761481
Molecular FormulaC27H37N3O8
Molecular Weight531.61 g/mol
Exact Mass531.26
IUPAC Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(OCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCN1C(=O)CCC1=O
InChIInChI=1S/C27H37N3O8/c1-3-5-11-30(38-13-4-2)25(33)16-28-15-19(18-6-7-21-22(14-18)37-17-36-21)26(27(34)35)20(28)10-12-29-23(31)8-9-24(29)32/h6-7,14,19-20,26H,3-5,8-13,15-17H2,1-2H3,(H,34,35)/t19-,20-,26+/m1/s1
InChIKeyPQKSKBDJTNZDGL-KYTVRQNUSA-N
XLogP2.39
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 87761481) is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(OCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCN1C(=O)CCC1=O.
What is the InChIKey of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PQKSKBDJTNZDGL-KYTVRQNUSA-N. The full InChI is InChI=1S/C27H37N3O8/c1-3-5-11-30(38-13-4-2)25(33)16-28-15-19(18-6-7-21-22(14-18)37-17-36-21)26(27(34)35)20(28)10-12-29-23(31)8-9-24(29)32/h6-7,14,19-20,26H,3-5,8-13,15-17H2,1-2H3,(H,34,35)/t19-,20-,26+/m1/s1.
What are the key properties of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 531.61 g/mol, XLogP of 2.39, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87761481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).