[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C29H45N3O7 — CID 90141387

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCNC(=O)NC[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
InChIInChI=1S/C29H45N3O7/c1-18(7-10-23-14-29(17-36-29)15-24(39-23)16-31-28(35)30-6)8-11-26-19(2)13-25(21(4)38-26)32-27(34)12-9-20(3)37-22(5)33/h7-10,12,19-21,23-26H,11,13-17H2,1-6H3,(H,32,34)(H2,30,31,35)/b10-7+,12-9-,18-8+/t19-,20-,21+,23+,24-,25+,26-,29+/m0/s1
InChIKeyTXWNDATWHYPVAL-XBVVTQPWSA-N
MW547.69 g/mol
LogP2.93
Rot. Bonds10

About [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 90141387) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID90141387
Molecular FormulaC29H45N3O7
Molecular Weight547.69 g/mol
Exact Mass547.33
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCNC(=O)NC[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
InChIInChI=1S/C29H45N3O7/c1-18(7-10-23-14-29(17-36-29)15-24(39-23)16-31-28(35)30-6)8-11-26-19(2)13-25(21(4)38-26)32-27(34)12-9-20(3)37-22(5)33/h7-10,12,19-21,23-26H,11,13-17H2,1-6H3,(H,32,34)(H2,30,31,35)/b10-7+,12-9-,18-8+/t19-,20-,21+,23+,24-,25+,26-,29+/m0/s1
InChIKeyTXWNDATWHYPVAL-XBVVTQPWSA-N
XLogP2.93
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-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)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 90141387) is [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CNC(=O)NC[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is TXWNDATWHYPVAL-XBVVTQPWSA-N. The full InChI is InChI=1S/C29H45N3O7/c1-18(7-10-23-14-29(17-36-29)15-24(39-23)16-31-28(35)30-6)8-11-26-19(2)13-25(21(4)38-26)32-27(34)12-9-20(3)37-22(5)33/h7-10,12,19-21,23-26H,11,13-17H2,1-6H3,(H,32,34)(H2,30,31,35)/b10-7+,12-9-,18-8+/t19-,20-,21+,23+,24-,25+,26-,29+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 547.69 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 90141387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).