disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid

C34H33NNa2O6 — CID 153311797

IUPACdisodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid
SMILES[CH2-]CCOc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OCC[CH2-])cc1CC4)C(=O)N(CCCC(=O)O)C3=O.[Na+].[Na+]
InChIInChI=1S/C34H33NO6.2Na/c1-3-16-40-22-9-13-24-20(18-22)7-11-26-29(24)30-25-14-10-23(41-17-4-2)19-21(25)8-12-27(30)32-31(26)33(38)35(34(32)39)15-5-6-28(36)37;;/h9-10,13-14,18-19H,1-8,11-12,15-17H2,(H,36,37);;/q-2;2*+1
InChIKeyGNOFIADVTQKQSN-UHFFFAOYSA-N
MW597.62 g/mol
LogP-0.11
Rot. Bonds10

About disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid

disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid (PubChem CID 153311797) has the molecular formula C34H33NNa2O6 and a molecular weight of 597.62 g/mol. Its IUPAC name is disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid.

Molecular Properties

Compound Namedisodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid
PubChem CID153311797
Molecular FormulaC34H33NNa2O6
Molecular Weight597.62 g/mol
Exact Mass597.21
IUPAC Namedisodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid
SMILES[CH2-]CCOc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OCC[CH2-])cc1CC4)C(=O)N(CCCC(=O)O)C3=O.[Na+].[Na+]
InChIInChI=1S/C34H33NO6.2Na/c1-3-16-40-22-9-13-24-20(18-22)7-11-26-29(24)30-25-14-10-23(41-17-4-2)19-21(25)8-12-27(30)32-31(26)33(38)35(34(32)39)15-5-6-28(36)37;;/h9-10,13-14,18-19H,1-8,11-12,15-17H2,(H,36,37);;/q-2;2*+1
InChIKeyGNOFIADVTQKQSN-UHFFFAOYSA-N
XLogP-0.11
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid with MolForge

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Related Compounds

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CID 448384
Gsk-835726
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6-[3-[[(4-Naphthalen-2-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
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CID 53390519
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
CID 53390520
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 10531763
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CID 44296801
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6-[3-[[(4-Naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
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Frequently Asked Questions

What is the IUPAC name of disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid?
The IUPAC name of disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid (CID 153311797) is disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid.
What is the SMILES notation for disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid?
The canonical SMILES for disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid is [CH2-]CCOc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OCC[CH2-])cc1CC4)C(=O)N(CCCC(=O)O)C3=O.[Na+].[Na+].
What is the InChIKey of disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid?
The InChIKey is GNOFIADVTQKQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO6.2Na/c1-3-16-40-22-9-13-24-20(18-22)7-11-26-29(24)30-25-14-10-23(41-17-4-2)19-21(25)8-12-27(30)32-31(26)33(38)35(34(32)39)15-5-6-28(36)37;;/h9-10,13-14,18-19H,1-8,11-12,15-17H2,(H,36,37);;/q-2;2*+1.
What are the key properties of disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid?
disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid has a molecular weight of 597.62 g/mol, XLogP of -0.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[13,15-dioxo-6,22-di(propoxy)-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl]butanoic acid is sourced from PubChem (CID 153311797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).