2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid

C42H61N5O18 — CID 11847760

IUPAC2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccc2c(c1)OCCOCCOCCOCCO2)CCN(CC(=O)O)CC(=O)Nc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C42H61N5O18/c48-38(43-32-1-3-34-36(25-32)64-23-19-60-15-11-56-9-13-58-17-21-62-34)27-46(30-41(52)53)7-5-45(29-40(50)51)6-8-47(31-42(54)55)28-39(49)44-33-2-4-35-37(26-33)65-24-20-61-16-12-57-10-14-59-18-22-63-35/h1-4,25-26H,5-24,27-31H2,(H,43,48)(H,44,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyVKZRGIBDDOQJAC-UHFFFAOYSA-N
MW923.97 g/mol
LogP0.07
Rot. Bonds18

About 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 11847760) has the molecular formula C42H61N5O18 and a molecular weight of 923.97 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid
PubChem CID11847760
Molecular FormulaC42H61N5O18
Molecular Weight923.97 g/mol
Exact Mass923.40
IUPAC Name2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccc2c(c1)OCCOCCOCCOCCO2)CCN(CC(=O)O)CC(=O)Nc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C42H61N5O18/c48-38(43-32-1-3-34-36(25-32)64-23-19-60-15-11-56-9-13-58-17-21-62-34)27-46(30-41(52)53)7-5-45(29-40(50)51)6-8-47(31-42(54)55)28-39(49)44-33-2-4-35-37(26-33)65-24-20-61-16-12-57-10-14-59-18-22-63-35/h1-4,25-26H,5-24,27-31H2,(H,43,48)(H,44,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyVKZRGIBDDOQJAC-UHFFFAOYSA-N
XLogP0.07
TPSA272.12 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.97
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-(1,3-benzodioxol-5-yl)-2-(dipropylamino)acetamide
CID 34599368
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide
CID 55482212
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
CID 61185393
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid (CID 11847760) is 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccc2c(c1)OCCOCCOCCOCCO2)CCN(CC(=O)O)CC(=O)Nc1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is VKZRGIBDDOQJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N5O18/c48-38(43-32-1-3-34-36(25-32)64-23-19-60-15-11-56-9-13-58-17-21-62-34)27-46(30-41(52)53)7-5-45(29-40(50)51)6-8-47(31-42(54)55)28-39(49)44-33-2-4-35-37(26-33)65-24-20-61-16-12-57-10-14-59-18-22-63-35/h1-4,25-26H,5-24,27-31H2,(H,43,48)(H,44,49)(H,50,51)(H,52,53)(H,54,55).
What are the key properties of 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 923.97 g/mol, XLogP of 0.07, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11847760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).