methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate)

C87H89Cl3F3N23O12 — CID 159466958

About methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate)

methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate) (PubChem CID 159466958) has the molecular formula C87H89Cl3F3N23O12 and a molecular weight of 1812.17 g/mol. Its IUPAC name is methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate).

Molecular Properties

• Compound Name: methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate)
• PubChem CID: 159466958
• Molecular Formula: C87H89Cl3F3N23O12
• Molecular Weight: 1812.17 g/mol
• Exact Mass: 1809.61
• IUPAC Name: methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate)
• SMILES: CC[C@@H]1CCC[C@H](NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)c2ncc([nH]2)-c2ccc(CC(=O)OC)cc2NC1=O.COC(=O)Nc1ccc2c(c1)NC(=O)C(C(C)C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)C(C(C)C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1
• InChI: InChI=1S/2C29H30ClFN8O4.C29H29ClFN7O4/c2*1-15(2)17-6-4-8-20(35-28(41)23-14-39(38-37-23)24-9-5-7-19(30)25(24)31)26-32-13-22(34-26)18-11-10-16(33-29(42)43-3)12-21(18)36-27(17)40;1-3-17-6-4-8-20(34-29(41)23-15-38(37-36-23)24-9-5-7-19(30)26(24)31)27-32-14-22(33-27)18-11-10-16(13-25(39)42-2)12-21(18)35-28(17)40/h2*5,7,9-15,17,20H,4,6,8H2,1-3H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40);5,7,9-12,14-15,17,20H,3-4,6,8,13H2,1-2H3,(H,32,33)(H,34,41)(H,35,40)/t2*17?,20-;17-,20+/m001/s1
• InChIKey: LVHQPBABMSIDHV-DQJWPLNISA-N
• XLogP: 15.77
• TPSA: 455.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.17
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate)?

The IUPAC name of methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate) (CID 159466958) is methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate).

What is the SMILES notation for methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate)?

The canonical SMILES for methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate) is CC[C@@H]1CCC[C@H](NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)c2ncc([nH]2)-c2ccc(CC(=O)OC)cc2NC1=O.COC(=O)Nc1ccc2c(c1)NC(=O)C(C(C)C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)C(C(C)C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1.

What is the InChIKey of methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate)?

The InChIKey is LVHQPBABMSIDHV-DQJWPLNISA-N. The full InChI is InChI=1S/2C29H30ClFN8O4.C29H29ClFN7O4/c2*1-15(2)17-6-4-8-20(35-28(41)23-14-39(38-37-23)24-9-5-7-19(30)25(24)31)26-32-13-22(34-26)18-11-10-16(33-29(42)43-3)12-21(18)36-27(17)40;1-3-17-6-4-8-20(34-29(41)23-15-38(37-36-23)24-9-5-7-19(30)26(24)31)27-32-14-22(33-27)18-11-10-16(13-25(39)42-2)12-21(18)35-28(17)40/h2*5,7,9-15,17,20H,4,6,8H2,1-3H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40);5,7,9-12,14-15,17,20H,3-4,6,8,13H2,1-2H3,(H,32,33)(H,34,41)(H,35,40)/t2*17?,20-;17-,20+/m001/s1.

What are the key properties of methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate)?

methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate) has a molecular weight of 1812.17 g/mol, XLogP of 15.77, 16 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;bis(methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate) is sourced from PubChem (CID 159466958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).