[(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate

C30H48N2O6 — CID 129254267

IUPAC[(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate
SMILESCC(/C=C/[C@@H]1CC2(CC2)CC(C)(C)O1)=C\CC1OCC(NC(=O)/C=C\[C@H](C)OC(=O)N(C)C(C)(C)C)CO1
InChIInChI=1S/C30H48N2O6/c1-21(9-12-24-17-30(15-16-30)20-29(6,7)38-24)10-14-26-35-18-23(19-36-26)31-25(33)13-11-22(2)37-27(34)32(8)28(3,4)5/h9-13,22-24,26H,14-20H2,1-8H3,(H,31,33)/b12-9+,13-11-,21-10+/t22-,23?,24+,26?/m0/s1
InChIKeySZOCCKPEEJMBRE-LYFYNKOHSA-N
MW532.72 g/mol
LogP5.29
Rot. Bonds8

About [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate

[(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 129254267) has the molecular formula C30H48N2O6 and a molecular weight of 532.72 g/mol. Its IUPAC name is [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate
PubChem CID129254267
Molecular FormulaC30H48N2O6
Molecular Weight532.72 g/mol
Exact Mass532.35
IUPAC Name[(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate
SMILESCC(/C=C/[C@@H]1CC2(CC2)CC(C)(C)O1)=C\CC1OCC(NC(=O)/C=C\[C@H](C)OC(=O)N(C)C(C)(C)C)CO1
InChIInChI=1S/C30H48N2O6/c1-21(9-12-24-17-30(15-16-30)20-29(6,7)38-24)10-14-26-35-18-23(19-36-26)31-25(33)13-11-22(2)37-27(34)32(8)28(3,4)5/h9-13,22-24,26H,14-20H2,1-8H3,(H,31,33)/b12-9+,13-11-,21-10+/t22-,23?,24+,26?/m0/s1
InChIKeySZOCCKPEEJMBRE-LYFYNKOHSA-N
XLogP5.29
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate (CID 129254267) is [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate is CC(/C=C/[C@@H]1CC2(CC2)CC(C)(C)O1)=C\CC1OCC(NC(=O)/C=C\[C@H](C)OC(=O)N(C)C(C)(C)C)CO1.
What is the InChIKey of [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is SZOCCKPEEJMBRE-LYFYNKOHSA-N. The full InChI is InChI=1S/C30H48N2O6/c1-21(9-12-24-17-30(15-16-30)20-29(6,7)38-24)10-14-26-35-18-23(19-36-26)31-25(33)13-11-22(2)37-27(34)32(8)28(3,4)5/h9-13,22-24,26H,14-20H2,1-8H3,(H,31,33)/b12-9+,13-11-,21-10+/t22-,23?,24+,26?/m0/s1.
What are the key properties of [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate?
[(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 532.72 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 129254267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).