[(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

C25H40N2O7 — CID 144642364

IUPAC[(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
SMILESCNC(=O)O[C@@H](C)/C=C\C(=O)NC1COC(C/C=C(C)/C=C/[C@@H]2C[C@H](CO)CC(C)(C)O2)OC1
InChIInChI=1S/C25H40N2O7/c1-17(6-9-21-12-19(14-28)13-25(3,4)34-21)7-11-23-31-15-20(16-32-23)27-22(29)10-8-18(2)33-24(30)26-5/h6-10,18-21,23,28H,11-16H2,1-5H3,(H,26,30)(H,27,29)/b9-6+,10-8-,17-7+/t18-,19-,20?,21+,23?/m0/s1
InChIKeyDEGRQDYOUGQODM-VOHLEQHBSA-N
MW480.60 g/mol
LogP2.60
Rot. Bonds9

About [(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

[(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 (PubChem CID 144642364) has the molecular formula C25H40N2O7 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144642364
Molecular FormulaC25H40N2O7
Molecular Weight480.60 g/mol
Exact Mass480.28
IUPAC Name[(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
SMILESCNC(=O)O[C@@H](C)/C=C\C(=O)NC1COC(C/C=C(C)/C=C/[C@@H]2C[C@H](CO)CC(C)(C)O2)OC1
InChIInChI=1S/C25H40N2O7/c1-17(6-9-21-12-19(14-28)13-25(3,4)34-21)7-11-23-31-15-20(16-32-23)27-22(29)10-8-18(2)33-24(30)26-5/h6-10,18-21,23,28H,11-16H2,1-5H3,(H,26,30)(H,27,29)/b9-6+,10-8-,17-7+/t18-,19-,20?,21+,23?/m0/s1
InChIKeyDEGRQDYOUGQODM-VOHLEQHBSA-N
XLogP2.60
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 52.60
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'}

Analyze [(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 with MolForge

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Related Compounds

[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-[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,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
[(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-[[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-[[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-[(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
[(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
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
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-[[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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNC(=O)O[C@@H](C)/C=C\C(=O)NC1COC(C/C=C(C)/C=C/[C@@H]2C[C@H](CO)CC(C)(C)O2)OC1.
What is the InChIKey of [(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?
The InChIKey is DEGRQDYOUGQODM-VOHLEQHBSA-N. The full InChI is InChI=1S/C25H40N2O7/c1-17(6-9-21-12-19(14-28)13-25(3,4)34-21)7-11-23-31-15-20(16-32-23)27-22(29)10-8-18(2)33-24(30)26-5/h6-10,18-21,23,28H,11-16H2,1-5H3,(H,26,30)(H,27,29)/b9-6+,10-8-,17-7+/t18-,19-,20?,21+,23?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 480.60 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 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,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 is sourced from PubChem (CID 144642364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).