[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C32H49N3O8 — CID 90136646

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NC3CCC3)C[C@@]3(CO3)C2ON)O[C@@H]1C
InChIInChI=1S/C32H49N3O8/c1-19(9-12-27-20(2)15-26(22(4)41-27)35-29(37)14-11-21(3)40-23(5)36)10-13-28-31(43-33)32(18-39-32)17-25(42-28)16-30(38)34-24-7-6-8-24/h9-11,13-14,20-22,24-28,31H,6-8,12,15-18,33H2,1-5H3,(H,34,38)(H,35,37)/b13-10+,14-11-,19-9+/t20-,21-,22+,25+,26+,27-,28+,31?,32+/m0/s1
InChIKeyCEMIEKPFXIHRJB-JYKVSXMPSA-N
MW603.76 g/mol
LogP2.93
Rot. Bonds12

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 90136646) has the molecular formula C32H49N3O8 and a molecular weight of 603.76 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID90136646
Molecular FormulaC32H49N3O8
Molecular Weight603.76 g/mol
Exact Mass603.35
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NC3CCC3)C[C@@]3(CO3)C2ON)O[C@@H]1C
InChIInChI=1S/C32H49N3O8/c1-19(9-12-27-20(2)15-26(22(4)41-27)35-29(37)14-11-21(3)40-23(5)36)10-13-28-31(43-33)32(18-39-32)17-25(42-28)16-30(38)34-24-7-6-8-24/h9-11,13-14,20-22,24-28,31H,6-8,12,15-18,33H2,1-5H3,(H,34,38)(H,35,37)/b13-10+,14-11-,19-9+/t20-,21-,22+,25+,26+,27-,28+,31?,32+/m0/s1
InChIKeyCEMIEKPFXIHRJB-JYKVSXMPSA-N
XLogP2.93
TPSA150.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 90136646) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NC3CCC3)C[C@@]3(CO3)C2ON)O[C@@H]1C.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is CEMIEKPFXIHRJB-JYKVSXMPSA-N. The full InChI is InChI=1S/C32H49N3O8/c1-19(9-12-27-20(2)15-26(22(4)41-27)35-29(37)14-11-21(3)40-23(5)36)10-13-28-31(43-33)32(18-39-32)17-25(42-28)16-30(38)34-24-7-6-8-24/h9-11,13-14,20-22,24-28,31H,6-8,12,15-18,33H2,1-5H3,(H,34,38)(H,35,37)/b13-10+,14-11-,19-9+/t20-,21-,22+,25+,26+,27-,28+,31?,32+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 603.76 g/mol, XLogP of 2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5R,7S)-4-aminooxy-7-[2-(cyclobutylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 90136646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).