cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C44H50FN7O8S — CID 58359754

IUPACcyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCc1cccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)n3nc4ccccc4c3n2)c1F
InChIInChI=1S/C44H50FN7O8S/c1-26-12-11-17-31(38(26)45)35-23-37(52-39(46-35)32-16-9-10-18-33(32)49-52)59-29-22-36-40(53)48-44(42(55)50-61(57,58)30-20-21-30)24-27(44)13-5-3-2-4-6-19-34(41(54)51(36)25-29)47-43(56)60-28-14-7-8-15-28/h5,9-13,16-18,23,27-30,34,36H,2-4,6-8,14-15,19-22,24-25H2,1H3,(H,47,56)(H,48,53)(H,50,55)/b13-5-/t27-,29+,34-,36-,44+/m0/s1
InChIKeyUETAOOMNCPGZPA-PATVMTPDSA-N
MW855.99 g/mol
LogP5.39
Rot. Bonds8

About cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58359754) has the molecular formula C44H50FN7O8S and a molecular weight of 855.99 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID58359754
Molecular FormulaC44H50FN7O8S
Molecular Weight855.99 g/mol
Exact Mass855.34
IUPAC Namecyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCc1cccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)n3nc4ccccc4c3n2)c1F
InChIInChI=1S/C44H50FN7O8S/c1-26-12-11-17-31(38(26)45)35-23-37(52-39(46-35)32-16-9-10-18-33(32)49-52)59-29-22-36-40(53)48-44(42(55)50-61(57,58)30-20-21-30)24-27(44)13-5-3-2-4-6-19-34(41(54)51(36)25-29)47-43(56)60-28-14-7-8-15-28/h5,9-13,16-18,23,27-30,34,36H,2-4,6-8,14-15,19-22,24-25H2,1H3,(H,47,56)(H,48,53)(H,50,55)/b13-5-/t27-,29+,34-,36-,44+/m0/s1
InChIKeyUETAOOMNCPGZPA-PATVMTPDSA-N
XLogP5.39
TPSA190.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.99
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21,24-tetrazapentacyclo[15.9.2.13,6.020,27.021,25]nonacosa-1(26),17(28),18,20(27),22,24-hexaene-5-carboxamide
CID 25252876
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-phenylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25168595
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 53340610
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 53340611
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192268
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-fluorophenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359777
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-[2-(trifluoromethoxy)phenyl]pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359827
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-phenyl-9-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359852
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-methylphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359853
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-phenyl-8-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359856
(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58359880
(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58359970

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58359754) is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cc1cccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)n3nc4ccccc4c3n2)c1F.
What is the InChIKey of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is UETAOOMNCPGZPA-PATVMTPDSA-N. The full InChI is InChI=1S/C44H50FN7O8S/c1-26-12-11-17-31(38(26)45)35-23-37(52-39(46-35)32-16-9-10-18-33(32)49-52)59-29-22-36-40(53)48-44(42(55)50-61(57,58)30-20-21-30)24-27(44)13-5-3-2-4-6-19-34(41(54)51(36)25-29)47-43(56)60-28-14-7-8-15-28/h5,9-13,16-18,23,27-30,34,36H,2-4,6-8,14-15,19-22,24-25H2,1H3,(H,47,56)(H,48,53)(H,50,55)/b13-5-/t27-,29+,34-,36-,44+/m0/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 855.99 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58359754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).