methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C29H36FN3O6 — CID 58176626

IUPACmethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C29H36FN3O6/c1-38-27(36)29-13-19(29)9-5-3-2-4-6-11-23(31)26(35)33-16-20(12-24(33)25(34)14-29)39-28(37)32-15-18-8-7-10-22(30)21(18)17-32/h5,7-10,19-20,23-24H,2-4,6,11-17,31H2,1H3/b9-5-/t19-,20-,23+,24+,29-/m1/s1
InChIKeyQGGHKZUGWWBYFY-QVQRYVHCSA-N
MW541.62 g/mol
LogP3.23
Rot. Bonds2

About methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58176626) has the molecular formula C29H36FN3O6 and a molecular weight of 541.62 g/mol. Its IUPAC name is methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID58176626
Molecular FormulaC29H36FN3O6
Molecular Weight541.62 g/mol
Exact Mass541.26
IUPAC Namemethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C29H36FN3O6/c1-38-27(36)29-13-19(29)9-5-3-2-4-6-11-23(31)26(35)33-16-20(12-24(33)25(34)14-29)39-28(37)32-15-18-8-7-10-22(30)21(18)17-32/h5,7-10,19-20,23-24H,2-4,6,11-17,31H2,1H3/b9-5-/t19-,20-,23+,24+,29-/m1/s1
InChIKeyQGGHKZUGWWBYFY-QVQRYVHCSA-N
XLogP3.23
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)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 59554136
(1S,4R,6S,7Z,14S,18R)-18-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)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 68183903
(1R,21S,24S)-21-tert-butyl-N-[(4S)-1-cyclopropyl-2,3-dioxoheptan-4-yl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 44592429
Methyl (5R,7S,10S)-10-(1,1-dimethylethyl)-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-15,15-dimethyl-3,9,12-trioxo-3H,5H-2,23:5,8-dimethano-1H-4,13,2,8,11-benzodioxatriazacycloheneicosine-7-carboxylate
CID 45380057
(1S,4R,6S,14R,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)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 86573991
(1S,4R,6S,14R,18R)-18-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)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 86573992
ethyl (1S,4R,6S,7E,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 87118062
Methyl N-{[(2,2-dimethylhex-5-en-1-yl)oxy]carbonyl}-3-methyl-L-valyl-(4R)-4-{[(4-vinyl-1,3-dihydro-2H-isoindol-2-yl)carbonyl]oxy}-L-prolinate
CID 45379615
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate
CID 57407921
(2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 57407922
(1S,4R,6S,7Z,14S,18R)-14-(cyclobutanecarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 16068419
(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 16068732

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58176626) is methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C(=O)[C@@H](N)CCCCC/C=C\[C@@H]1C2.
What is the InChIKey of methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is QGGHKZUGWWBYFY-QVQRYVHCSA-N. The full InChI is InChI=1S/C29H36FN3O6/c1-38-27(36)29-13-19(29)9-5-3-2-4-6-11-23(31)26(35)33-16-20(12-24(33)25(34)14-29)39-28(37)32-15-18-8-7-10-22(30)21(18)17-32/h5,7-10,19-20,23-24H,2-4,6,11-17,31H2,1H3/b9-5-/t19-,20-,23+,24+,29-/m1/s1.
What are the key properties of methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 541.62 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58176626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).