(1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C94H126N18O19 — CID 157317509

About (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 157317509) has the molecular formula C94H126N18O19 and a molecular weight of 1812.15 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 157317509
• Molecular Formula: C94H126N18O19
• Molecular Weight: 1812.15 g/mol
• Exact Mass: 1810.94
• IUPAC Name: (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: C=CCc1cc2nn([C@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c(C)c1C.COc1ccc2nn([C@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1.Cc1cccc2nn([C@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc12
• InChI: InChI=1S/C34H46N6O6.C30H40N6O7.C30H40N6O6/c1-7-13-22-16-26-28(21(3)20(22)2)38-40(37-26)24-17-27-29(41)36-34(31(43)44)18-23(34)14-11-9-8-10-12-15-25(30(42)39(27)19-24)35-32(45)46-33(4,5)6;1-29(2,3)43-28(41)31-22-11-9-7-5-6-8-10-18-16-30(18,27(39)40)32-25(37)24-14-19(17-35(24)26(22)38)36-33-21-13-12-20(42-4)15-23(21)34-36;1-18-11-10-14-21-24(18)34-36(33-21)20-15-23-25(37)32-30(27(39)40)16-19(30)12-8-6-5-7-9-13-22(26(38)35(23)17-20)31-28(41)42-29(2,3)4/h7,11,14,16,23-25,27H,1,8-10,12-13,15,17-19H2,2-6H3,(H,35,45)(H,36,41)(H,43,44);8,10,12-13,15,18-19,22,24H,5-7,9,11,14,16-17H2,1-4H3,(H,31,41)(H,32,37)(H,39,40);8,10-12,14,19-20,22-23H,5-7,9,13,15-17H2,1-4H3,(H,31,41)(H,32,37)(H,39,40)/b14-11-;10-8-;12-8-/t23-,24+,25-,27+,34+;18-,19+,22-,24+,30+;19-,20+,22-,23+,30+/m111/s1
• InChIKey: BDTXFBKNYKERQA-OTJPGMRNSA-N
• XLogP: 10.50
• TPSA: 476.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.15
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 157317509) is (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is C=CCc1cc2nn([C@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c(C)c1C.COc1ccc2nn([C@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1.Cc1cccc2nn([C@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc12.

What is the InChIKey of (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is BDTXFBKNYKERQA-OTJPGMRNSA-N. The full InChI is InChI=1S/C34H46N6O6.C30H40N6O7.C30H40N6O6/c1-7-13-22-16-26-28(21(3)20(22)2)38-40(37-26)24-17-27-29(41)36-34(31(43)44)18-23(34)14-11-9-8-10-12-15-25(30(42)39(27)19-24)35-32(45)46-33(4,5)6;1-29(2,3)43-28(41)31-22-11-9-7-5-6-8-10-18-16-30(18,27(39)40)32-25(37)24-14-19(17-35(24)26(22)38)36-33-21-13-12-20(42-4)15-23(21)34-36;1-18-11-10-14-21-24(18)34-36(33-21)20-15-23-25(37)32-30(27(39)40)16-19(30)12-8-6-5-7-9-13-22(26(38)35(23)17-20)31-28(41)42-29(2,3)4/h7,11,14,16,23-25,27H,1,8-10,12-13,15,17-19H2,2-6H3,(H,35,45)(H,36,41)(H,43,44);8,10,12-13,15,18-19,22,24H,5-7,9,11,14,16-17H2,1-4H3,(H,31,41)(H,32,37)(H,39,40);8,10-12,14,19-20,22-23H,5-7,9,13,15-17H2,1-4H3,(H,31,41)(H,32,37)(H,39,40)/b14-11-;10-8-;12-8-/t23-,24+,25-,27+,34+;18-,19+,22-,24+,30+;19-,20+,22-,23+,30+/m111/s1.

What are the key properties of (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 1812.15 g/mol, XLogP of 10.50, 12 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14R,18S)-18-(4,5-dimethyl-6-prop-2-enylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(5-methoxybenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18S)-18-(4-methylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 157317509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).