3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid

C39H71N5O9Si — CID 70118398

IUPAC3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid
SMILESCCOC(=O)CCN1CCCN(Cc2ccc(CNCCC[Si](OCC)(OCC)OCC)cc2)CCCN(CCC(=O)O)CCCN(CCC(=O)O)CC1
InChIInChI=1S/C39H71N5O9Si/c1-5-50-39(49)19-29-43-24-12-26-44(25-11-22-41(27-17-37(45)46)21-10-23-42(30-31-43)28-18-38(47)48)34-36-15-13-35(14-16-36)33-40-20-9-32-54(51-6-2,52-7-3)53-8-4/h13-16,40H,5-12,17-34H2,1-4H3,(H,45,46)(H,47,48)
InChIKeyFPKRQJNKCPADAU-UHFFFAOYSA-N
MW782.11 g/mol
LogP4.01
Rot. Bonds24

About 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid

3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid (PubChem CID 70118398) has the molecular formula C39H71N5O9Si and a molecular weight of 782.11 g/mol. Its IUPAC name is 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid
PubChem CID70118398
Molecular FormulaC39H71N5O9Si
Molecular Weight782.11 g/mol
Exact Mass781.50
IUPAC Name3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid
SMILESCCOC(=O)CCN1CCCN(Cc2ccc(CNCCC[Si](OCC)(OCC)OCC)cc2)CCCN(CCC(=O)O)CCCN(CCC(=O)O)CC1
InChIInChI=1S/C39H71N5O9Si/c1-5-50-39(49)19-29-43-24-12-26-44(25-11-22-41(27-17-37(45)46)21-10-23-42(30-31-43)28-18-38(47)48)34-36-15-13-35(14-16-36)33-40-20-9-32-54(51-6-2,52-7-3)53-8-4/h13-16,40H,5-12,17-34H2,1-4H3,(H,45,46)(H,47,48)
InChIKeyFPKRQJNKCPADAU-UHFFFAOYSA-N
XLogP4.01
TPSA153.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.11
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid?
The IUPAC name of 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid (CID 70118398) is 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid is CCOC(=O)CCN1CCCN(Cc2ccc(CNCCC[Si](OCC)(OCC)OCC)cc2)CCCN(CCC(=O)O)CCCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid?
The InChIKey is FPKRQJNKCPADAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N5O9Si/c1-5-50-39(49)19-29-43-24-12-26-44(25-11-22-41(27-17-37(45)46)21-10-23-42(30-31-43)28-18-38(47)48)34-36-15-13-35(14-16-36)33-40-20-9-32-54(51-6-2,52-7-3)53-8-4/h13-16,40H,5-12,17-34H2,1-4H3,(H,45,46)(H,47,48).
What are the key properties of 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid?
3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid has a molecular weight of 782.11 g/mol, XLogP of 4.01, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid is sourced from PubChem (CID 70118398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).