[(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C38H47Cl2FN6O11S — CID 91133726

IUPAC[(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)CCl)CCCC=C[C@@H]2C[C@@]2(C(=O)N(C(=O)CCl)S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C38H47Cl2FN6O11S/c1-37(2,3)58-35(53)42-28-21-44(30(48)16-39)13-6-4-5-9-23-15-38(23,34(52)47(31(49)17-40)59(55,56)25-11-12-25)43-32(50)29-14-24(19-46(29)33(28)51)57-36(54)45-18-22-8-7-10-27(41)26(22)20-45/h5,7-10,23-25,28-29H,4,6,11-21H2,1-3H3,(H,42,53)(H,43,50)/t23-,24-,28+,29+,38-/m1/s1
InChIKeyTTZXXAXIMOZORF-DDHZENNQSA-N
MW885.80 g/mol
LogP2.52
Rot. Bonds7

About [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 91133726) has the molecular formula C38H47Cl2FN6O11S and a molecular weight of 885.80 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID91133726
Molecular FormulaC38H47Cl2FN6O11S
Molecular Weight885.80 g/mol
Exact Mass884.24
IUPAC Name[(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)CCl)CCCC=C[C@@H]2C[C@@]2(C(=O)N(C(=O)CCl)S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C38H47Cl2FN6O11S/c1-37(2,3)58-35(53)42-28-21-44(30(48)16-39)13-6-4-5-9-23-15-38(23,34(52)47(31(49)17-40)59(55,56)25-11-12-25)43-32(50)29-14-24(19-46(29)33(28)51)57-36(54)45-18-22-8-7-10-27(41)26(22)20-45/h5,7-10,23-25,28-29H,4,6,11-21H2,1-3H3,(H,42,53)(H,43,50)/t23-,24-,28+,29+,38-/m1/s1
InChIKeyTTZXXAXIMOZORF-DDHZENNQSA-N
XLogP2.52
TPSA209.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.80
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
[(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,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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(2-piperidin-1-ylethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91424892
[(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenoxy)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 89084383
[(1S,4R,6S,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-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 91049738
[(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
[(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,6S,7Z,14S,18R)-4-[bis(methylsulfonyl)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 11578611
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[2-(4-methoxyphenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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;2-(4-methoxyphenyl)acetyl chloride
CID 159683788

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 91133726) is [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)CCl)CCCC=C[C@@H]2C[C@@]2(C(=O)N(C(=O)CCl)S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is TTZXXAXIMOZORF-DDHZENNQSA-N. The full InChI is InChI=1S/C38H47Cl2FN6O11S/c1-37(2,3)58-35(53)42-28-21-44(30(48)16-39)13-6-4-5-9-23-15-38(23,34(52)47(31(49)17-40)59(55,56)25-11-12-25)43-32(50)29-14-24(19-46(29)33(28)51)57-36(54)45-18-22-8-7-10-27(41)26(22)20-45/h5,7-10,23-25,28-29H,4,6,11-21H2,1-3H3,(H,42,53)(H,43,50)/t23-,24-,28+,29+,38-/m1/s1.
What are the key properties of [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 885.80 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,14S,18R)-12-(2-chloroacetyl)-4-[(2-chloroacetyl)-cyclopropylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 91133726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).