ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C33H56N4O7Si — CID 59720700

IUPACethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12CC1/C=C\CCCN(C1CC1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C33H56N4O7Si/c1-10-42-29(40)33-19-22(33)14-12-11-13-17-36(23-15-16-23)21-25(34-30(41)43-31(2,3)4)28(39)37-20-24(18-26(37)27(38)35-33)44-45(8,9)32(5,6)7/h12,14,22-26H,10-11,13,15-21H2,1-9H3,(H,34,41)(H,35,38)/b14-12-/t22?,24-,25+,26+,33-/m1/s1
InChIKeyCNPQTSPOSYNHGP-YYUPEYQTSA-N
MW648.92 g/mol
LogP4.12
Rot. Bonds6

About ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 59720700) has the molecular formula C33H56N4O7Si and a molecular weight of 648.92 g/mol. Its IUPAC name is ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID59720700
Molecular FormulaC33H56N4O7Si
Molecular Weight648.92 g/mol
Exact Mass648.39
IUPAC Nameethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12CC1/C=C\CCCN(C1CC1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C33H56N4O7Si/c1-10-42-29(40)33-19-22(33)14-12-11-13-17-36(23-15-16-23)21-25(34-30(41)43-31(2,3)4)28(39)37-20-24(18-26(37)27(38)35-33)44-45(8,9)32(5,6)7/h12,14,22-26H,10-11,13,15-21H2,1-9H3,(H,34,41)(H,35,38)/b14-12-/t22?,24-,25+,26+,33-/m1/s1
InChIKeyCNPQTSPOSYNHGP-YYUPEYQTSA-N
XLogP4.12
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.92
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

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
18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 67329833
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)-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 (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
tert-butyl N-[(1S,4R,6S,13S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 90915030
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91461500
tert-butyl N-[(7Z)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67329646
tert-butyl N-[(1S,4R,7Z,14S)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118629666
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 (1S,4R,6R,7Z,14S,18R)-18-(3-chloroquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 25010469

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 59720700) is ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12CC1/C=C\CCCN(C1CC1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is CNPQTSPOSYNHGP-YYUPEYQTSA-N. The full InChI is InChI=1S/C33H56N4O7Si/c1-10-42-29(40)33-19-22(33)14-12-11-13-17-36(23-15-16-23)21-25(34-30(41)43-31(2,3)4)28(39)37-20-24(18-26(37)27(38)35-33)44-45(8,9)32(5,6)7/h12,14,22-26H,10-11,13,15-21H2,1-9H3,(H,34,41)(H,35,38)/b14-12-/t22?,24-,25+,26+,33-/m1/s1.
What are the key properties of ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 648.92 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,7Z,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-cyclopropyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 59720700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).