(2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate

C32H44N2O10 — CID 90119964

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-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]2C[C@]3(CO3)C[C@@H](CC(=O)ON3C(=O)CCC3=O)O2)O[C@@H]1C
InChIInChI=1S/C32H44N2O10/c1-19(7-10-27-20(2)14-26(22(4)42-27)33-28(36)11-8-21(3)41-23(5)35)6-9-24-16-32(18-40-32)17-25(43-24)15-31(39)44-34-29(37)12-13-30(34)38/h6-9,11,20-22,24-27H,10,12-18H2,1-5H3,(H,33,36)/b9-6+,11-8-,19-7+/t20-,21-,22+,24+,25+,26+,27-,32+/m0/s1
InChIKeyFEFYKRPBNZTPDR-VRFFWIJFSA-N
MW616.71 g/mol
LogP3.00
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate (PubChem CID 90119964) has the molecular formula C32H44N2O10 and a molecular weight of 616.71 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate
PubChem CID90119964
Molecular FormulaC32H44N2O10
Molecular Weight616.71 g/mol
Exact Mass616.30
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-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]2C[C@]3(CO3)C[C@@H](CC(=O)ON3C(=O)CCC3=O)O2)O[C@@H]1C
InChIInChI=1S/C32H44N2O10/c1-19(7-10-27-20(2)14-26(22(4)42-27)33-28(36)11-8-21(3)41-23(5)35)6-9-24-16-32(18-40-32)17-25(43-24)15-31(39)44-34-29(37)12-13-30(34)38/h6-9,11,20-22,24-27H,10,12-18H2,1-5H3,(H,33,36)/b9-6+,11-8-,19-7+/t20-,21-,22+,24+,25+,26+,27-,32+/m0/s1
InChIKeyFEFYKRPBNZTPDR-VRFFWIJFSA-N
XLogP3.00
TPSA150.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.71
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate (CID 90119964) is (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-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]2C[C@]3(CO3)C[C@@H](CC(=O)ON3C(=O)CCC3=O)O2)O[C@@H]1C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
The InChIKey is FEFYKRPBNZTPDR-VRFFWIJFSA-N. The full InChI is InChI=1S/C32H44N2O10/c1-19(7-10-27-20(2)14-26(22(4)42-27)33-28(36)11-8-21(3)41-23(5)35)6-9-24-16-32(18-40-32)17-25(43-24)15-31(39)44-34-29(37)12-13-30(34)38/h6-9,11,20-22,24-27H,10,12-18H2,1-5H3,(H,33,36)/b9-6+,11-8-,19-7+/t20-,21-,22+,24+,25+,26+,27-,32+/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate has a molecular weight of 616.71 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetate is sourced from PubChem (CID 90119964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).