[(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate

C26H43N3O6 — CID 144642321

IUPAC[(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate
SMILESCC(/C=C/[C@@H]1C[C@@](C)(N)CC(C)(C)O1)=C\CC1OCC(NC(=O)/C=C\[C@H](C)OC(=O)N(C)C)CO1
InChIInChI=1S/C26H43N3O6/c1-18(8-11-21-14-26(5,27)17-25(3,4)35-21)9-13-23-32-15-20(16-33-23)28-22(30)12-10-19(2)34-24(31)29(6)7/h8-12,19-21,23H,13-17,27H2,1-7H3,(H,28,30)/b11-8+,12-10-,18-9+/t19-,20?,21+,23?,26+/m0/s1
InChIKeyJDGNMIATGSITEU-DARZFNMGSA-N
MW493.65 g/mol
LogP3.05
Rot. Bonds8

About [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate

[(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate (PubChem CID 144642321) has the molecular formula C26H43N3O6 and a molecular weight of 493.65 g/mol. Its IUPAC name is [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate
PubChem CID144642321
Molecular FormulaC26H43N3O6
Molecular Weight493.65 g/mol
Exact Mass493.32
IUPAC Name[(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate
SMILESCC(/C=C/[C@@H]1C[C@@](C)(N)CC(C)(C)O1)=C\CC1OCC(NC(=O)/C=C\[C@H](C)OC(=O)N(C)C)CO1
InChIInChI=1S/C26H43N3O6/c1-18(8-11-21-14-26(5,27)17-25(3,4)35-21)9-13-23-32-15-20(16-33-23)28-22(30)12-10-19(2)34-24(31)29(6)7/h8-12,19-21,23H,13-17,27H2,1-7H3,(H,28,30)/b11-8+,12-10-,18-9+/t19-,20?,21+,23?,26+/m0/s1
InChIKeyJDGNMIATGSITEU-DARZFNMGSA-N
XLogP3.05
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[(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
[(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
CID 44549995
[5-[[2-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2,2-dimethylpropanoate
CID 173063160
[(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
[(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4S)-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
CID 144642364
N-[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]-4-hydroxypentanamide
CID 76733289
[(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
CID 76685131
[5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
CID 123430517
[(Z,2S)-5-[[2-[(2E)-5-[(3S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-ylidene]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-diethylcarbamate
CID 144642320
N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide
CID 123972520
[5-[[2-[(2E,4E)-5-[4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopentan-2-yl] acetate
CID 143916341
[5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 173063147

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate (CID 144642321) is [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate is CC(/C=C/[C@@H]1C[C@@](C)(N)CC(C)(C)O1)=C\CC1OCC(NC(=O)/C=C\[C@H](C)OC(=O)N(C)C)CO1.
What is the InChIKey of [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is JDGNMIATGSITEU-DARZFNMGSA-N. The full InChI is InChI=1S/C26H43N3O6/c1-18(8-11-21-14-26(5,27)17-25(3,4)35-21)9-13-23-32-15-20(16-33-23)28-22(30)12-10-19(2)34-24(31)29(6)7/h8-12,19-21,23H,13-17,27H2,1-7H3,(H,28,30)/b11-8+,12-10-,18-9+/t19-,20?,21+,23?,26+/m0/s1.
What are the key properties of [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate?
[(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 493.65 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 144642321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).