disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate

C27H24N2Na2O10 — CID 155530081

IUPACdisodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate
SMILESO=C(/C=C(O)/C=C/c1ccc(OCC(=O)NCC(=O)[O-])cc1)/C=C/c1ccc(OCC(=O)NCC(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C27H26N2O10.2Na/c30-20(7-1-18-3-9-22(10-4-18)38-16-24(32)28-14-26(34)35)13-21(31)8-2-19-5-11-23(12-6-19)39-17-25(33)29-15-27(36)37;;/h1-13,30H,14-17H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37);;/q;2*+1/p-2/b7-1+,8-2+,20-13-;;
InChIKeyBMPWKVPMTQIART-TXPLFJOKSA-L
MW582.47 g/mol
LogP-7.08
Rot. Bonds15

About disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate

disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate (PubChem CID 155530081) has the molecular formula C27H24N2Na2O10 and a molecular weight of 582.47 g/mol. Its IUPAC name is disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate.

Molecular Properties

Compound Namedisodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate
PubChem CID155530081
Molecular FormulaC27H24N2Na2O10
Molecular Weight582.47 g/mol
Exact Mass582.12
IUPAC Namedisodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate
SMILESO=C(/C=C(O)/C=C/c1ccc(OCC(=O)NCC(=O)[O-])cc1)/C=C/c1ccc(OCC(=O)NCC(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C27H26N2O10.2Na/c30-20(7-1-18-3-9-22(10-4-18)38-16-24(32)28-14-26(34)35)13-21(31)8-2-19-5-11-23(12-6-19)39-17-25(33)29-15-27(36)37;;/h1-13,30H,14-17H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37);;/q;2*+1/p-2/b7-1+,8-2+,20-13-;;
InChIKeyBMPWKVPMTQIART-TXPLFJOKSA-L
XLogP-7.08
TPSA194.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.47
LogP ≤ 5-7.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate with MolForge

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Related Compounds

2-[[2-(4-fluorophenoxy)acetyl]amino]acetate
CID 7100216
sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate
CID 142735425
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017763
(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777
N-(2-hydroxyethyl)-2-[4-[(E)-2-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]ethenyl]phenoxy]acetamide
CID 134394160
(E)-3-[4-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]phenyl]prop-2-enoic acid
CID 134394619
2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]acetate
CID 9157092
(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
CID 127027135
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
N-(hydroxymethyl)-2-[4-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]phenoxy]acetamide
CID 134394183

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate?
The IUPAC name of disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate (CID 155530081) is disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate.
What is the SMILES notation for disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate?
The canonical SMILES for disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate is O=C(/C=C(O)/C=C/c1ccc(OCC(=O)NCC(=O)[O-])cc1)/C=C/c1ccc(OCC(=O)NCC(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate?
The InChIKey is BMPWKVPMTQIART-TXPLFJOKSA-L. The full InChI is InChI=1S/C27H26N2O10.2Na/c30-20(7-1-18-3-9-22(10-4-18)38-16-24(32)28-14-26(34)35)13-21(31)8-2-19-5-11-23(12-6-19)39-17-25(33)29-15-27(36)37;;/h1-13,30H,14-17H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37);;/q;2*+1/p-2/b7-1+,8-2+,20-13-;;.
What are the key properties of disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate?
disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate has a molecular weight of 582.47 g/mol, XLogP of -7.08, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[2-[4-[(1E,3Z,6E)-7-[4-[2-(carboxylatomethylamino)-2-oxoethoxy]phenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]phenoxy]acetyl]amino]acetate is sourced from PubChem (CID 155530081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).