(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;bis((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);8-fluoro-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-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

C150H141F3N10O19 — CID 159608089

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;bis((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);8-fluoro-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-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

(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;bis((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);8-fluoro-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-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 (PubChem CID 159608089) has the molecular formula C150H141F3N10O19 and a molecular weight of 2444.82 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;bis((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);8-fluoro-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-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.

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;bis((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);8-fluoro-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-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
• PubChem CID: 159608089
• Molecular Formula: C150H141F3N10O19
• Molecular Weight: 2444.82 g/mol
• Exact Mass: 2443.03
• 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;bis((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);8-fluoro-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-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
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2cc(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)c(F)c2c1.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)CC)C(=O)O)c(C)cc2c1
• InChI: InChI=1S/C30H29FN2O4.2C30H27FN2O3.C30H30N2O5.C30H28N2O4/c1-15-23(28(16(2)34)37-30(3,4)5)25(19-7-6-18(29(32)35)14-21(19)26(15)31)20-8-9-22-24-17(11-13-36-22)10-12-33-27(20)24;2*1-16-24(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;1-6-30(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/h6-10,12,14,28H,11,13H2,1-5H3,(H2,32,35);2*7-11,13,15,29H,12,14H2,1-5H3;6-10,12,14-15,27H,5,11,13H2,1-4H3,(H2,31,33)(H,34,35);7-11,13,15-16,28H,6,12,14H2,1-4H3,(H,33,34)/t28-;2*29-;27-;28-/m11100/s1
• InChIKey: MMIGRIRUUZLMCD-FODTWBMISA-N
• XLogP: 33.76
• TPSA: 381.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2444.82
LogP ≤ 5	33.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

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;bis((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);8-fluoro-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-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?

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;bis((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);8-fluoro-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-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 (CID 159608089) 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;bis((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);8-fluoro-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-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.

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;bis((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);8-fluoro-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-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?

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;bis((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);8-fluoro-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-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 is CC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2cc(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)c(F)c2c1.[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;bis((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);8-fluoro-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-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?

The InChIKey is MMIGRIRUUZLMCD-FODTWBMISA-N. The full InChI is InChI=1S/C30H29FN2O4.2C30H27FN2O3.C30H30N2O5.C30H28N2O4/c1-15-23(28(16(2)34)37-30(3,4)5)25(19-7-6-18(29(32)35)14-21(19)26(15)31)20-8-9-22-24-17(11-13-36-22)10-12-33-27(20)24;2*1-16-24(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;1-6-30(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/h6-10,12,14,28H,11,13H2,1-5H3,(H2,32,35);2*7-11,13,15,29H,12,14H2,1-5H3;6-10,12,14-15,27H,5,11,13H2,1-4H3,(H2,31,33)(H,34,35);7-11,13,15-16,28H,6,12,14H2,1-4H3,(H,33,34)/t28-;2*29-;27-;28-/m11100/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;bis((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);8-fluoro-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-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?

(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;bis((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);8-fluoro-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-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 has a molecular weight of 2444.82 g/mol, XLogP of 33.76, 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;bis((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);8-fluoro-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-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 is sourced from PubChem (CID 159608089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).