(2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide

C150H143FN10O19 — CID 158968147

IUPAC(2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(N)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2cc(C(N)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)c(F)c2c1.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2c1.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)CC)C(=O)O)c(C)cc2c1
InChIInChI=1S/C30H27FN2O3.C30H30N2O5.C30H30N2O4.C30H28N2O4.C30H28N2O3/c1-16-24(29(17(2)34)36-30(3,4)5)26(20-8-7-19(32-6)15-22(20)27(16)31)21-9-10-23-25-18(12-14-35-23)11-13-33-28(21)25;1-5-30(3,4)37-27(29(34)35)23-16(2)14-19-15-18(28(31)33)6-7-20(19)25(23)21-8-9-22-24-17(11-13-36-22)10-12-32-26(21)24;1-16-14-20-15-19(29(31)34)6-7-21(20)26(24(16)28(17(2)33)36-30(3,4)5)22-8-9-23-25-18(11-13-35-23)10-12-32-27(22)25;1-6-30(3,4)36-28(29(33)34)24-17(2)15-19-16-20(31-5)7-8-21(19)26(24)22-9-10-23-25-18(12-14-35-23)11-13-32-27(22)25;1-17-15-20-16-21(31-6)7-8-22(20)27(25(17)29(18(2)33)35-30(3,4)5)23-9-10-24-26-19(12-14-34-24)11-13-32-28(23)26/h7-11,13,15,29H,12,14H2,1-5H3;6-10,12,14-15,27H,5,11,13H2,1-4H3,(H2,31,33)(H,34,35);6-10,12,14-15,28H,11,13H2,1-5H3,(H2,31,34);7-11,13,15-16,28H,6,12,14H2,1-4H3,(H,33,34);7-11,13,15-16,29H,12,14H2,1-5H3/t29-;27-;2*28-;29-/m10101/s1
InChIKeyJNLVJXFLZGDXBZ-MCXKBHCDSA-N
MW2408.84 g/mol
LogP33.48
Rot. Bonds26

About (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide

(2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide (PubChem CID 158968147) has the molecular formula C150H143FN10O19 and a molecular weight of 2408.84 g/mol. Its IUPAC name is (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide
PubChem CID158968147
Molecular FormulaC150H143FN10O19
Molecular Weight2408.84 g/mol
Exact Mass2407.05
IUPAC Name(2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(N)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2cc(C(N)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)c(F)c2c1.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2c1.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)CC)C(=O)O)c(C)cc2c1
InChIInChI=1S/C30H27FN2O3.C30H30N2O5.C30H30N2O4.C30H28N2O4.C30H28N2O3/c1-16-24(29(17(2)34)36-30(3,4)5)26(20-8-7-19(32-6)15-22(20)27(16)31)21-9-10-23-25-18(12-14-35-23)11-13-33-28(21)25;1-5-30(3,4)37-27(29(34)35)23-16(2)14-19-15-18(28(31)33)6-7-20(19)25(23)21-8-9-22-24-17(11-13-36-22)10-12-32-26(21)24;1-16-14-20-15-19(29(31)34)6-7-21(20)26(24(16)28(17(2)33)36-30(3,4)5)22-8-9-23-25-18(11-13-35-23)10-12-32-27(22)25;1-6-30(3,4)36-28(29(33)34)24-17(2)15-19-16-20(31-5)7-8-21(19)26(24)22-9-10-23-25-18(12-14-35-23)11-13-32-27(22)25;1-17-15-20-16-21(31-6)7-8-22(20)27(25(17)29(18(2)33)35-30(3,4)5)23-9-10-24-26-19(12-14-34-24)11-13-32-28(23)26/h7-11,13,15,29H,12,14H2,1-5H3;6-10,12,14-15,27H,5,11,13H2,1-4H3,(H2,31,33)(H,34,35);6-10,12,14-15,28H,11,13H2,1-5H3,(H2,31,34);7-11,13,15-16,28H,6,12,14H2,1-4H3,(H,33,34);7-11,13,15-16,29H,12,14H2,1-5H3/t29-;27-;2*28-;29-/m10101/s1
InChIKeyJNLVJXFLZGDXBZ-MCXKBHCDSA-N
XLogP33.48
TPSA381.82 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms180
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002408.84
LogP ≤ 533.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide?
The IUPAC name of (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide (CID 158968147) is (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide.
What is the SMILES notation for (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide?
The canonical SMILES for (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(N)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2cc(C(N)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)c(F)c2c1.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2c1.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)CC)C(=O)O)c(C)cc2c1.
What is the InChIKey of (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide?
The InChIKey is JNLVJXFLZGDXBZ-MCXKBHCDSA-N. The full InChI is InChI=1S/C30H27FN2O3.C30H30N2O5.C30H30N2O4.C30H28N2O4.C30H28N2O3/c1-16-24(29(17(2)34)36-30(3,4)5)26(20-8-7-19(32-6)15-22(20)27(16)31)21-9-10-23-25-18(12-14-35-23)11-13-33-28(21)25;1-5-30(3,4)37-27(29(34)35)23-16(2)14-19-15-18(28(31)33)6-7-20(19)25(23)21-8-9-22-24-17(11-13-36-22)10-12-32-26(21)24;1-16-14-20-15-19(29(31)34)6-7-21(20)26(24(16)28(17(2)33)36-30(3,4)5)22-8-9-23-25-18(11-13-35-23)10-12-32-27(22)25;1-6-30(3,4)36-28(29(33)34)24-17(2)15-19-16-20(31-5)7-8-21(19)26(24)22-9-10-23-25-18(12-14-35-23)11-13-32-27(22)25;1-17-15-20-16-21(31-6)7-8-22(20)27(25(17)29(18(2)33)35-30(3,4)5)23-9-10-24-26-19(12-14-34-24)11-13-32-28(23)26/h7-11,13,15,29H,12,14H2,1-5H3;6-10,12,14-15,27H,5,11,13H2,1-4H3,(H2,31,33)(H,34,35);6-10,12,14-15,28H,11,13H2,1-5H3,(H2,31,34);7-11,13,15-16,28H,6,12,14H2,1-4H3,(H,33,34);7-11,13,15-16,29H,12,14H2,1-5H3/t29-;27-;2*28-;29-/m10101/s1.
What are the key properties of (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide?
(2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide has a molecular weight of 2408.84 g/mol, XLogP of 33.48, 26 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[4-fluoro-6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid;(1S)-1-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 158968147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).