[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate

C37H57IN4O8 — CID 134549985

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate (PubChem CID 134549985) has the molecular formula C37H57IN4O8 and a molecular weight of 812.79 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate
• PubChem CID: 134549985
• Molecular Formula: C37H57IN4O8
• Molecular Weight: 812.79 g/mol
• Exact Mass: 812.32
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate
• SMILES: CC(/C=C/[C@H]1O[C@H](CC(=O)NCCNC(=O)CI)C[C@@]2(CO2)C1C)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCCCC2)C[C@@H]1C
• InChI: InChI=1S/C37H57IN4O8/c1-24(10-13-32-27(4)37(23-47-37)21-29(50-32)20-34(44)39-15-16-40-35(45)22-38)9-12-31-25(2)19-30(28(5)49-31)41-33(43)14-11-26(3)48-36(46)42-17-7-6-8-18-42/h9-11,13-14,25-32H,6-8,12,15-23H2,1-5H3,(H,39,44)(H,40,45)(H,41,43)/b13-10+,14-11-,24-9+/t25-,26-,27?,28+,29+,30+,31-,32+,37+/m0/s1
• InChIKey: CBZWVCRRBSNRQA-NOKMYNCUSA-N
• XLogP: 4.36
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	812.79
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate?

The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate (CID 134549985) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate.

What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate?

The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate is CC(/C=C/[C@H]1O[C@H](CC(=O)NCCNC(=O)CI)C[C@@]2(CO2)C1C)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCCCC2)C[C@@H]1C.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate?

The InChIKey is CBZWVCRRBSNRQA-NOKMYNCUSA-N. The full InChI is InChI=1S/C37H57IN4O8/c1-24(10-13-32-27(4)37(23-47-37)21-29(50-32)20-34(44)39-15-16-40-35(45)22-38)9-12-31-25(2)19-30(28(5)49-31)41-33(43)14-11-26(3)48-36(46)42-17-7-6-8-18-42/h9-11,13-14,25-32H,6-8,12,15-23H2,1-5H3,(H,39,44)(H,40,45)(H,41,43)/b13-10+,14-11-,24-9+/t25-,26-,27?,28+,29+,30+,31-,32+,37+/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate?

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate has a molecular weight of 812.79 g/mol, XLogP of 4.36, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5R,7S)-7-[2-[2-[(2-iodoacetyl)amino]ethylamino]-2-oxoethyl]-4-methyl-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] piperidine-1-carboxylate is sourced from PubChem (CID 134549985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).