ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C24H38N4O6 — CID 59838982

IUPACethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCN(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C)C[C@H]1C(=O)N2
InChIInChI=1S/C24H38N4O6/c1-6-33-20(30)24-14-17(24)11-9-7-8-10-12-28(26-21(31)34-23(3,4)5)22(32)27-15-16(2)13-18(27)19(29)25-24/h9,11,16-18H,6-8,10,12-15H2,1-5H3,(H,25,29)(H,26,31)/b11-9-/t16-,17+,18+,24-/m1/s1
InChIKeyLOCYHFXEPHVYEO-WRUVSKASSA-N
MW478.59 g/mol
LogP2.74
Rot. Bonds3

About ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 59838982) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
PubChem CID59838982
Molecular FormulaC24H38N4O6
Molecular Weight478.59 g/mol
Exact Mass478.28
IUPAC Nameethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCN(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C)C[C@H]1C(=O)N2
InChIInChI=1S/C24H38N4O6/c1-6-33-20(30)24-14-17(24)11-9-7-8-10-12-28(26-21(31)34-23(3,4)5)22(32)27-15-16(2)13-18(27)19(29)25-24/h9,11,16-18H,6-8,10,12-15H2,1-5H3,(H,25,29)(H,26,31)/b11-9-/t16-,17+,18+,24-/m1/s1
InChIKeyLOCYHFXEPHVYEO-WRUVSKASSA-N
XLogP2.74
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate with MolForge

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Related Compounds

ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 91283774
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (1S,4R,6S,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789818
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70316392
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(5-methyltetrazol-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 159075430
ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70309607
ethyl (1R,4R,6S,15R,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 91410195
tert-butyl N-[(1S,4R,7Z,14S,18R)-4-acetyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59167823
ethyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76602499
[[(1S,4R,7Z,14S,18R)-18-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]azanide;vanadium
CID 59830036
ethyl (1S,4S,6R,7Z,14R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 118012095

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 59838982) is ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCN(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The InChIKey is LOCYHFXEPHVYEO-WRUVSKASSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-6-33-20(30)24-14-17(24)11-9-7-8-10-12-28(26-21(31)34-23(3,4)5)22(32)27-15-16(2)13-18(27)19(29)25-24/h9,11,16-18H,6-8,10,12-15H2,1-5H3,(H,25,29)(H,26,31)/b11-9-/t16-,17+,18+,24-/m1/s1.
What are the key properties of ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 59838982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).