(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C31H48N4O7 — CID 58847949

IUPAC(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCC1=O
InChIInChI=1S/C31H48N4O7/c1-5-6-13-33(14-8-7-12-32(2)3)28(37)20-35-19-23(22-17-25(40-4)30-26(18-22)41-21-42-30)29(31(38)39)24(35)11-16-34-15-9-10-27(34)36/h17-18,23-24,29H,5-16,19-21H2,1-4H3,(H,38,39)/t23-,24+,29-/m1/s1
InChIKeyGXKGWOZOXPUWAF-UAABGXCFSA-N
MW588.75 g/mol
LogP2.88
Rot. Bonds16

About (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847949) has the molecular formula C31H48N4O7 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID58847949
Molecular FormulaC31H48N4O7
Molecular Weight588.75 g/mol
Exact Mass588.35
IUPAC Name(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCC1=O
InChIInChI=1S/C31H48N4O7/c1-5-6-13-33(14-8-7-12-32(2)3)28(37)20-35-19-23(22-17-25(40-4)30-26(18-22)41-21-42-30)29(31(38)39)24(35)11-16-34-15-9-10-27(34)36/h17-18,23-24,29H,5-16,19-21H2,1-4H3,(H,38,39)/t23-,24+,29-/m1/s1
InChIKeyGXKGWOZOXPUWAF-UAABGXCFSA-N
XLogP2.88
TPSA112.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58847949) is (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCC1=O.
What is the InChIKey of (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GXKGWOZOXPUWAF-UAABGXCFSA-N. The full InChI is InChI=1S/C31H48N4O7/c1-5-6-13-33(14-8-7-12-32(2)3)28(37)20-35-19-23(22-17-25(40-4)30-26(18-22)41-21-42-30)29(31(38)39)24(35)11-16-34-15-9-10-27(34)36/h17-18,23-24,29H,5-16,19-21H2,1-4H3,(H,38,39)/t23-,24+,29-/m1/s1.
What are the key properties of (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 588.75 g/mol, XLogP of 2.88, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).