[(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-butylcarbamate

C29H46N2O6 — CID 129254273

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-butylcarbamate
SMILESCCCCNC(=O)O[C@@H](C)/C=C\C(=O)NC1COC(C/C=C(C)/C=C/[C@@H]2CC3(CC3)CC(C)(C)O2)OC1
InChIInChI=1S/C29H46N2O6/c1-6-7-16-30-27(33)36-22(3)10-12-25(32)31-23-18-34-26(35-19-23)13-9-21(2)8-11-24-17-29(14-15-29)20-28(4,5)37-24/h8-12,22-24,26H,6-7,13-20H2,1-5H3,(H,30,33)(H,31,32)/b11-8+,12-10-,21-9+/t22-,23?,24+,26?/m0/s1
InChIKeyCBBRFBBPFFSOFH-RCDWJVNASA-N
MW518.70 g/mol
LogP4.95
Rot. Bonds11

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-butylcarbamate

[(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-butylcarbamate (PubChem CID 129254273) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 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-butylcarbamate.

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-butylcarbamate
PubChem CID129254273
Molecular FormulaC29H46N2O6
Molecular Weight518.70 g/mol
Exact Mass518.34
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-butylcarbamate
SMILESCCCCNC(=O)O[C@@H](C)/C=C\C(=O)NC1COC(C/C=C(C)/C=C/[C@@H]2CC3(CC3)CC(C)(C)O2)OC1
InChIInChI=1S/C29H46N2O6/c1-6-7-16-30-27(33)36-22(3)10-12-25(32)31-23-18-34-26(35-19-23)13-9-21(2)8-11-24-17-29(14-15-29)20-28(4,5)37-24/h8-12,22-24,26H,6-7,13-20H2,1-5H3,(H,30,33)(H,31,32)/b11-8+,12-10-,21-9+/t22-,23?,24+,26?/m0/s1
InChIKeyCBBRFBBPFFSOFH-RCDWJVNASA-N
XLogP4.95
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butylcarbamate 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-butylcarbamate?
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-butylcarbamate (CID 129254273) 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-butylcarbamate.
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-butylcarbamate?
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-butylcarbamate is CCCCNC(=O)O[C@@H](C)/C=C\C(=O)NC1COC(C/C=C(C)/C=C/[C@@H]2CC3(CC3)CC(C)(C)O2)OC1.
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-butylcarbamate?
The InChIKey is CBBRFBBPFFSOFH-RCDWJVNASA-N. The full InChI is InChI=1S/C29H46N2O6/c1-6-7-16-30-27(33)36-22(3)10-12-25(32)31-23-18-34-26(35-19-23)13-9-21(2)8-11-24-17-29(14-15-29)20-28(4,5)37-24/h8-12,22-24,26H,6-7,13-20H2,1-5H3,(H,30,33)(H,31,32)/b11-8+,12-10-,21-9+/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-butylcarbamate?
[(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-butylcarbamate has a molecular weight of 518.70 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 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-butylcarbamate is sourced from PubChem (CID 129254273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).