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

C109H108Cl4F2N32O17 — CID 158121598

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

methyl (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 158121598) has the molecular formula C109H108Cl4F2N32O17 and a molecular weight of 2318.08 g/mol. Its IUPAC name is methyl (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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 (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• PubChem CID: 158121598
• Molecular Formula: C109H108Cl4F2N32O17
• Molecular Weight: 2318.08 g/mol
• Exact Mass: 2314.73
• IUPAC Name: methyl (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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)CCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3)nn1)c1ncc-2[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1.COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3)c1N)c1ncc-2[nH]1
• InChI: InChI=1S/C29H29ClFN7O4.C28H30ClN9O5.C26H24ClFN8O4.C26H25ClN8O4/c1-3-17-6-4-8-20(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;1-42-27(40)20-9-4-3-8-19(35-26(39)23-24(30)38(37-36-23)17-7-5-6-15(29)12-17)25-31-14-22(34-25)18-11-10-16(13-21(18)33-20)32-28(41)43-2;1-40-26(39)30-14-9-10-15-18(11-14)31-22(37)8-3-2-6-17(24-29-12-19(15)32-24)33-25(38)20-13-36(35-34-20)21-7-4-5-16(27)23(21)28;1-39-26(38)29-16-9-10-18-20(12-16)30-23(36)8-3-2-7-19(24-28-13-21(18)31-24)32-25(37)22-14-35(34-33-22)17-6-4-5-15(27)11-17/h5,7,9-12,14-15,17,20H,3-4,6,8,13H2,1-2H3,(H,32,33)(H,34,41)(H,35,40);5-7,10-14,19-20,33H,3-4,8-9,30H2,1-2H3,(H,31,34)(H,32,41)(H,35,39);4-5,7,9-13,17H,2-3,6,8H2,1H3,(H,29,32)(H,30,39)(H,31,37)(H,33,38);4-6,9-14,19H,2-3,7-8H2,1H3,(H,28,31)(H,29,38)(H,30,36)(H,32,37)/t17-,20-;19-,20+;17-;19-/m0000/s1
• InChIKey: FRRBGTGOMMAHFV-MMRCVMFZSA-N
• XLogP: 17.94
• TPSA: 646.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2318.08
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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 (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 158121598) is methyl (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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 (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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 (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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)CCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3)nn1)c1ncc-2[nH]1.COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1.COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3)c1N)c1ncc-2[nH]1.

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

The InChIKey is FRRBGTGOMMAHFV-MMRCVMFZSA-N. The full InChI is InChI=1S/C29H29ClFN7O4.C28H30ClN9O5.C26H24ClFN8O4.C26H25ClN8O4/c1-3-17-6-4-8-20(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;1-42-27(40)20-9-4-3-8-19(35-26(39)23-24(30)38(37-36-23)17-7-5-6-15(29)12-17)25-31-14-22(34-25)18-11-10-16(13-21(18)33-20)32-28(41)43-2;1-40-26(39)30-14-9-10-15-18(11-14)31-22(37)8-3-2-6-17(24-29-12-19(15)32-24)33-25(38)20-13-36(35-34-20)21-7-4-5-16(27)23(21)28;1-39-26(38)29-16-9-10-18-20(12-16)30-23(36)8-3-2-7-19(24-28-13-21(18)31-24)32-25(37)22-14-35(34-33-22)17-6-4-5-15(27)11-17/h5,7,9-12,14-15,17,20H,3-4,6,8,13H2,1-2H3,(H,32,33)(H,34,41)(H,35,40);5-7,10-14,19-20,33H,3-4,8-9,30H2,1-2H3,(H,31,34)(H,32,41)(H,35,39);4-5,7,9-13,17H,2-3,6,8H2,1H3,(H,29,32)(H,30,39)(H,31,37)(H,33,38);4-6,9-14,19H,2-3,7-8H2,1H3,(H,28,31)(H,29,38)(H,30,36)(H,32,37)/t17-,20-;19-,20+;17-;19-/m0000/s1.

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

methyl (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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 2318.08 g/mol, XLogP of 17.94, 19 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9R,14S)-14-[[5-amino-1-(3-chlorophenyl)triazole-4-carbonyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate;methyl 2-[(10S,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;methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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 158121598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).