4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid

C30H52N2O12 — CID 18730717

IUPAC4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid
SMILESCCCCN(CCNCCOC(=O)CCCCCOC(=O)CCC(=O)O)CCOC(=O)CCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C30H52N2O12/c1-2-3-18-32(20-24-44-28(38)11-7-5-9-22-42-30(40)15-13-26(35)36)19-16-31-17-23-43-27(37)10-6-4-8-21-41-29(39)14-12-25(33)34/h31H,2-24H2,1H3,(H,33,34)(H,35,36)
InChIKeyVNGHHZOILGCRTK-UHFFFAOYSA-N
MW632.75 g/mol
LogP2.70
Rot. Bonds30

About 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid

4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid (PubChem CID 18730717) has the molecular formula C30H52N2O12 and a molecular weight of 632.75 g/mol. Its IUPAC name is 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid
PubChem CID18730717
Molecular FormulaC30H52N2O12
Molecular Weight632.75 g/mol
Exact Mass632.35
IUPAC Name4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid
SMILESCCCCN(CCNCCOC(=O)CCCCCOC(=O)CCC(=O)O)CCOC(=O)CCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C30H52N2O12/c1-2-3-18-32(20-24-44-28(38)11-7-5-9-22-42-30(40)15-13-26(35)36)19-16-31-17-23-43-27(37)10-6-4-8-21-41-29(39)14-12-25(33)34/h31H,2-24H2,1H3,(H,33,34)(H,35,36)
InChIKeyVNGHHZOILGCRTK-UHFFFAOYSA-N
XLogP2.70
TPSA195.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 58105644
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
8-[(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151935733
2-(2-nonanoyloxyethylamino)ethyl nonanoate
CID 101278322
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
2-(2-octanoyloxyethylamino)acetic acid
CID 155435320
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 130238352
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid (CID 18730717) is 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid is CCCCN(CCNCCOC(=O)CCCCCOC(=O)CCC(=O)O)CCOC(=O)CCCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid?
The InChIKey is VNGHHZOILGCRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O12/c1-2-3-18-32(20-24-44-28(38)11-7-5-9-22-42-30(40)15-13-26(35)36)19-16-31-17-23-43-27(37)10-6-4-8-21-41-29(39)14-12-25(33)34/h31H,2-24H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid?
4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid has a molecular weight of 632.75 g/mol, XLogP of 2.70, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid is sourced from PubChem (CID 18730717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).