1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid

C30H52N4O15S2 — CID 167565254

IUPAC1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid
SMILESNCCOCCOCCNC(=O)C(CNC(=O)O[C@H]1CC/C=C\CCC1)S(=O)(=O)O.O=C(NCC(C(=O)O)S(=O)(=O)O)O[C@H]1CC/C=C\CCC1
InChIInChI=1S/C18H33N3O8S.C12H19NO7S/c19-8-10-27-12-13-28-11-9-20-17(22)16(30(24,25)26)14-21-18(23)29-15-6-4-2-1-3-5-7-15;14-11(15)10(21(17,18)19)8-13-12(16)20-9-6-4-2-1-3-5-7-9/h1-2,15-16H,3-14,19H2,(H,20,22)(H,21,23)(H,24,25,26);1-2,9-10H,3-8H2,(H,13,16)(H,14,15)(H,17,18,19)/b2*2-1-/t15-,16?;9-,10?/m00/s1
InChIKeyFESRZSIXPQYSRC-XIYLBNFSSA-N
MW772.89 g/mol
LogP0.91
Rot. Bonds18

About 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid

1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid (PubChem CID 167565254) has the molecular formula C30H52N4O15S2 and a molecular weight of 772.89 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid
PubChem CID167565254
Molecular FormulaC30H52N4O15S2
Molecular Weight772.89 g/mol
Exact Mass772.29
IUPAC Name1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid
SMILESNCCOCCOCCNC(=O)C(CNC(=O)O[C@H]1CC/C=C\CCC1)S(=O)(=O)O.O=C(NCC(C(=O)O)S(=O)(=O)O)O[C@H]1CC/C=C\CCC1
InChIInChI=1S/C18H33N3O8S.C12H19NO7S/c19-8-10-27-12-13-28-11-9-20-17(22)16(30(24,25)26)14-21-18(23)29-15-6-4-2-1-3-5-7-15;14-11(15)10(21(17,18)19)8-13-12(16)20-9-6-4-2-1-3-5-7-9/h1-2,15-16H,3-14,19H2,(H,20,22)(H,21,23)(H,24,25,26);1-2,9-10H,3-8H2,(H,13,16)(H,14,15)(H,17,18,19)/b2*2-1-/t15-,16?;9-,10?/m00/s1
InChIKeyFESRZSIXPQYSRC-XIYLBNFSSA-N
XLogP0.91
TPSA296.28 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.89
LogP ≤ 50.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid?
The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid (CID 167565254) is 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid.
What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid?
The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid is NCCOCCOCCNC(=O)C(CNC(=O)O[C@H]1CC/C=C\CCC1)S(=O)(=O)O.O=C(NCC(C(=O)O)S(=O)(=O)O)O[C@H]1CC/C=C\CCC1.
What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid?
The InChIKey is FESRZSIXPQYSRC-XIYLBNFSSA-N. The full InChI is InChI=1S/C18H33N3O8S.C12H19NO7S/c19-8-10-27-12-13-28-11-9-20-17(22)16(30(24,25)26)14-21-18(23)29-15-6-4-2-1-3-5-7-15;14-11(15)10(21(17,18)19)8-13-12(16)20-9-6-4-2-1-3-5-7-9/h1-2,15-16H,3-14,19H2,(H,20,22)(H,21,23)(H,24,25,26);1-2,9-10H,3-8H2,(H,13,16)(H,14,15)(H,17,18,19)/b2*2-1-/t15-,16?;9-,10?/m00/s1.
What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid?
1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid has a molecular weight of 772.89 g/mol, XLogP of 0.91, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-1-oxopropane-2-sulfonic acid;3-[[(1R,4E)-cyclooct-4-en-1-yl]oxycarbonylamino]-2-sulfopropanoic acid is sourced from PubChem (CID 167565254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).