(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C25H39N3O7 — CID 163712924

IUPAC(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(C)C(C)O
InChIInChI=1S/C25H39N3O7/c1-5-10-28(35-12-6-2)23(30)15-27-14-19(18-7-8-21-22(13-18)34-16-33-21)24(25(31)32)20(27)9-11-26(4)17(3)29/h7-8,13,17,19-20,24,29H,5-6,9-12,14-16H2,1-4H3,(H,31,32)/t17?,19-,20+,24-/m1/s1
InChIKeyKKVWADHVIJKCEC-SBIVKBSGSA-N
MW493.60 g/mol
LogP2.12
Rot. Bonds13

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 163712924) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID163712924
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(C)C(C)O
InChIInChI=1S/C25H39N3O7/c1-5-10-28(35-12-6-2)23(30)15-27-14-19(18-7-8-21-22(13-18)34-16-33-21)24(25(31)32)20(27)9-11-26(4)17(3)29/h7-8,13,17,19-20,24,29H,5-6,9-12,14-16H2,1-4H3,(H,31,32)/t17?,19-,20+,24-/m1/s1
InChIKeyKKVWADHVIJKCEC-SBIVKBSGSA-N
XLogP2.12
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58849090
(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
(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 89281611
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
CID 58849148
(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54501539
(2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58849061
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54217040
(2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 89281577
(2S,3R,4S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58848696
(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 54054838
(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54030853

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 163712924) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(C)C(C)O.
What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KKVWADHVIJKCEC-SBIVKBSGSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-5-10-28(35-12-6-2)23(30)15-27-14-19(18-7-8-21-22(13-18)34-16-33-21)24(25(31)32)20(27)9-11-26(4)17(3)29/h7-8,13,17,19-20,24,29H,5-6,9-12,14-16H2,1-4H3,(H,31,32)/t17?,19-,20+,24-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 493.60 g/mol, XLogP of 2.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163712924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).