(1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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

C109H134N22O21 — CID 162294818

About (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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 162294818) has the molecular formula C109H134N22O21 and a molecular weight of 2088.40 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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: 162294818
• Molecular Formula: C109H134N22O21
• Molecular Weight: 2088.40 g/mol
• Exact Mass: 2087.01
• IUPAC Name: (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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: COc1ccc(-c2nn([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)nc2-c2ccccn2)cc1.COc1ccc(-c2nn([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)nc2-c2cccnc2)cc1.COc1ccc(-c2nn([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)nc2-c2cn[nH]c2)cc1
• InChI: InChI=1S/2C37H45N7O7.C35H44N8O7/c1-36(2,3)51-35(49)39-28-14-9-7-5-6-8-12-24-21-37(24,34(47)48)40-32(45)29-20-25(22-43(29)33(28)46)44-41-30(23-15-17-26(50-4)18-16-23)31(42-44)27-13-10-11-19-38-27;1-36(2,3)51-35(49)39-28-13-9-7-5-6-8-12-25-20-37(25,34(47)48)40-32(45)29-19-26(22-43(29)33(28)46)44-41-30(23-14-16-27(50-4)17-15-23)31(42-44)24-11-10-18-38-21-24;1-34(2,3)50-33(48)38-26-11-9-7-5-6-8-10-23-17-35(23,32(46)47)39-30(44)27-16-24(20-42(27)31(26)45)43-40-28(21-12-14-25(49-4)15-13-21)29(41-43)22-18-36-37-19-22/h8,10-13,15-19,24-25,28-29H,5-7,9,14,20-22H2,1-4H3,(H,39,49)(H,40,45)(H,47,48);8,10-12,14-18,21,25-26,28-29H,5-7,9,13,19-20,22H2,1-4H3,(H,39,49)(H,40,45)(H,47,48);8,10,12-15,18-19,23-24,26-27H,5-7,9,11,16-17,20H2,1-4H3,(H,36,37)(H,38,48)(H,39,44)(H,46,47)/b2*12-8-;10-8-/t24-,25+,28-,29+,37+;25-,26+,28-,29+,37+;23-,24+,26-,27+,35+/m111/s1
• InChIKey: HDZMHFFEGYBXHL-JGJCICDMSA-N
• XLogP: 12.92
• TPSA: 549.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.40
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

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-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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 162294818) is (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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 COc1ccc(-c2nn([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)nc2-c2ccccn2)cc1.COc1ccc(-c2nn([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)nc2-c2cccnc2)cc1.COc1ccc(-c2nn([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)nc2-c2cn[nH]c2)cc1.

What is the InChIKey of (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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 HDZMHFFEGYBXHL-JGJCICDMSA-N. The full InChI is InChI=1S/2C37H45N7O7.C35H44N8O7/c1-36(2,3)51-35(49)39-28-14-9-7-5-6-8-12-24-21-37(24,34(47)48)40-32(45)29-20-25(22-43(29)33(28)46)44-41-30(23-15-17-26(50-4)18-16-23)31(42-44)27-13-10-11-19-38-27;1-36(2,3)51-35(49)39-28-13-9-7-5-6-8-12-25-20-37(25,34(47)48)40-32(45)29-19-26(22-43(29)33(28)46)44-41-30(23-14-16-27(50-4)17-15-23)31(42-44)24-11-10-18-38-21-24;1-34(2,3)50-33(48)38-26-11-9-7-5-6-8-10-23-17-35(23,32(46)47)39-30(44)27-16-24(20-42(27)31(26)45)43-40-28(21-12-14-25(49-4)15-13-21)29(41-43)22-18-36-37-19-22/h8,10-13,15-19,24-25,28-29H,5-7,9,14,20-22H2,1-4H3,(H,39,49)(H,40,45)(H,47,48);8,10-12,14-18,21,25-26,28-29H,5-7,9,13,19-20,22H2,1-4H3,(H,39,49)(H,40,45)(H,47,48);8,10,12-15,18-19,23-24,26-27H,5-7,9,11,16-17,20H2,1-4H3,(H,36,37)(H,38,48)(H,39,44)(H,46,47)/b2*12-8-;10-8-/t24-,25+,28-,29+,37+;25-,26+,28-,29+,37+;23-,24+,26-,27+,35+/m111/s1.

What are the key properties of (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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 2088.40 g/mol, XLogP of 12.92, 18 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-(1H-pyrazol-4-yl)triazol-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-(4-methoxyphenyl)-5-pyridin-2-yltriazol-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-(4-methoxyphenyl)-5-pyridin-3-yltriazol-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 162294818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).