[(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane

C70H100F2N8O15S — CID 159808625

IUPAC[(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CCS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CO)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C36H49FN4O8S.C32H43FN4O7.2CH4/c1-35(2,3)49-33(44)38-29-13-8-6-4-5-7-11-24-19-36(24,16-17-50(46,47)26-14-15-26)39-31(42)30-18-25(21-41(30)32(29)43)48-34(45)40-20-23-10-9-12-28(37)27(23)22-40;1-31(2,3)44-29(41)34-25-13-8-6-4-5-7-11-21-15-32(21,19-38)35-27(39)26-14-22(17-37(26)28(25)40)43-30(42)36-16-20-10-9-12-24(33)23(20)18-36;;/h7,9-12,24-26,29-30H,4-6,8,13-22H2,1-3H3,(H,38,44)(H,39,42);7,9-12,21-22,25-26,38H,4-6,8,13-19H2,1-3H3,(H,34,41)(H,35,39);2*1H4/b2*11-7-;;/t24-,25-,29+,30+,36-;21-,22-,25+,26+,32+;;/m11../s1
InChIKeyNKSOZRHFUPGAAF-WTPRPJDOSA-N
MW1363.67 g/mol
LogP9.30
Rot. Bonds9

About [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane

[(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane (PubChem CID 159808625) has the molecular formula C70H100F2N8O15S and a molecular weight of 1363.67 g/mol. Its IUPAC name is [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane.

Molecular Properties

Compound Name[(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
PubChem CID159808625
Molecular FormulaC70H100F2N8O15S
Molecular Weight1363.67 g/mol
Exact Mass1362.70
IUPAC Name[(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CCS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CO)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C36H49FN4O8S.C32H43FN4O7.2CH4/c1-35(2,3)49-33(44)38-29-13-8-6-4-5-7-11-24-19-36(24,16-17-50(46,47)26-14-15-26)39-31(42)30-18-25(21-41(30)32(29)43)48-34(45)40-20-23-10-9-12-28(37)27(23)22-40;1-31(2,3)44-29(41)34-25-13-8-6-4-5-7-11-21-15-32(21,19-38)35-27(39)26-14-22(17-37(26)28(25)40)43-30(42)36-16-20-10-9-12-24(33)23(20)18-36;;/h7,9-12,24-26,29-30H,4-6,8,13-22H2,1-3H3,(H,38,44)(H,39,42);7,9-12,21-22,25-26,38H,4-6,8,13-19H2,1-3H3,(H,34,41)(H,35,39);2*1H4/b2*11-7-;;/t24-,25-,29+,30+,36-;21-,22-,25+,26+,32+;;/m11../s1
InChIKeyNKSOZRHFUPGAAF-WTPRPJDOSA-N
XLogP9.30
TPSA288.93 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.67
LogP ≤ 59.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane with MolForge

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Related Compounds

[(1S,4R,6R,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554375
[(1S,4S,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-phosphanyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 67568408
methyl (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-carboxylate
CID 58388263
[(1S,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554054
[(4R,6S,7Z,14S,18R)-4-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane
CID 123693519
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 87366388
[(1S,4R,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 158422738
[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89163047
[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90930806
[(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70294026
[(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25116157
[(1S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(phenylmethoxycarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91409361

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane?
The IUPAC name of [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane (CID 159808625) is [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane.
What is the SMILES notation for [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane?
The canonical SMILES for [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane is C.C.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CCS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CO)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.
What is the InChIKey of [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane?
The InChIKey is NKSOZRHFUPGAAF-WTPRPJDOSA-N. The full InChI is InChI=1S/C36H49FN4O8S.C32H43FN4O7.2CH4/c1-35(2,3)49-33(44)38-29-13-8-6-4-5-7-11-24-19-36(24,16-17-50(46,47)26-14-15-26)39-31(42)30-18-25(21-41(30)32(29)43)48-34(45)40-20-23-10-9-12-28(37)27(23)22-40;1-31(2,3)44-29(41)34-25-13-8-6-4-5-7-11-21-15-32(21,19-38)35-27(39)26-14-22(17-37(26)28(25)40)43-30(42)36-16-20-10-9-12-24(33)23(20)18-36;;/h7,9-12,24-26,29-30H,4-6,8,13-22H2,1-3H3,(H,38,44)(H,39,42);7,9-12,21-22,25-26,38H,4-6,8,13-19H2,1-3H3,(H,34,41)(H,35,39);2*1H4/b2*11-7-;;/t24-,25-,29+,30+,36-;21-,22-,25+,26+,32+;;/m11../s1.
What are the key properties of [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane?
[(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane has a molecular weight of 1363.67 g/mol, XLogP of 9.30, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6S,7Z,14S,18R)-4-(2-cyclopropylsulfonylethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(1S,4R,6S,7Z,14S,18R)-4-(hydroxymethyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane is sourced from PubChem (CID 159808625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).