3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid

C28H39N3O9S — CID 162405437

IUPAC3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid
SMILESCC1=C(CC(=O)NCCOCCOCCNC(=O)O[C@@H]2/C=C\CCCCC2)C(=O)Cc2cc(S(=O)(=O)O)c(N)cc21
InChIInChI=1S/C28H39N3O9S/c1-19-22-17-24(29)26(41(35,36)37)16-20(22)15-25(32)23(19)18-27(33)30-9-11-38-13-14-39-12-10-31-28(34)40-21-7-5-3-2-4-6-8-21/h5,7,16-17,21H,2-4,6,8-15,18,29H2,1H3,(H,30,33)(H,31,34)(H,35,36,37)/b7-5-/t21-/m1/s1
InChIKeyLETUXQGDJGOXTL-JEUZPXFCSA-N
MW593.70 g/mol
LogP2.57
Rot. Bonds13

About 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid

3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid (PubChem CID 162405437) has the molecular formula C28H39N3O9S and a molecular weight of 593.70 g/mol. Its IUPAC name is 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid
PubChem CID162405437
Molecular FormulaC28H39N3O9S
Molecular Weight593.70 g/mol
Exact Mass593.24
IUPAC Name3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid
SMILESCC1=C(CC(=O)NCCOCCOCCNC(=O)O[C@@H]2/C=C\CCCCC2)C(=O)Cc2cc(S(=O)(=O)O)c(N)cc21
InChIInChI=1S/C28H39N3O9S/c1-19-22-17-24(29)26(41(35,36)37)16-20(22)15-25(32)23(19)18-27(33)30-9-11-38-13-14-39-12-10-31-28(34)40-21-7-5-3-2-4-6-8-21/h5,7,16-17,21H,2-4,6,8-15,18,29H2,1H3,(H,30,33)(H,31,34)(H,35,36,37)/b7-5-/t21-/m1/s1
InChIKeyLETUXQGDJGOXTL-JEUZPXFCSA-N
XLogP2.57
TPSA183.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid with MolForge

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Related Compounds

[(1S,2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 169450345
[(2E)-cyclooct-2-en-1-yl] N-butylcarbamate
CID 155745211
[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 166005351
2-[(2Z)-cyclooct-2-en-1-yl]oxy-N-[2-[2-(methylamino)ethoxy]ethyl]acetamide
CID 156533034
(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid
CID 78582603
[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate
CID 90184299
[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 169450127
[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 169450326
[(4Z)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 146026023
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
[(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane
CID 178163439

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid (CID 162405437) is 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid is CC1=C(CC(=O)NCCOCCOCCNC(=O)O[C@@H]2/C=C\CCCCC2)C(=O)Cc2cc(S(=O)(=O)O)c(N)cc21.
What is the InChIKey of 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid?
The InChIKey is LETUXQGDJGOXTL-JEUZPXFCSA-N. The full InChI is InChI=1S/C28H39N3O9S/c1-19-22-17-24(29)26(41(35,36)37)16-20(22)15-25(32)23(19)18-27(33)30-9-11-38-13-14-39-12-10-31-28(34)40-21-7-5-3-2-4-6-8-21/h5,7,16-17,21H,2-4,6,8-15,18,29H2,1H3,(H,30,33)(H,31,34)(H,35,36,37)/b7-5-/t21-/m1/s1.
What are the key properties of 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid?
3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid has a molecular weight of 593.70 g/mol, XLogP of 2.57, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[2-[2-[2-[2-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-5-methyl-7-oxo-8H-naphthalene-2-sulfonic acid is sourced from PubChem (CID 162405437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).