(1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C114H121N23O20S3 — CID 162294816

About (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 162294816) has the molecular formula C114H121N23O20S3 and a molecular weight of 2229.56 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 162294816
• Molecular Formula: C114H121N23O20S3
• Molecular Weight: 2229.56 g/mol
• Exact Mass: 2227.83
• IUPAC Name: (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-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)O[C@H]5CCOC5)C(=O)N4C3)nc2-c2nccs2)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)c5c[nH]c6ccccc56)C(=O)N4C3)nc2-c2nccs2)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)c5ccc6ccccc6n5)C(=O)N4C3)nc2-c2nccs2)cc1
• InChI: InChI=1S/C40H40N8O6S.C39H40N8O6S.C35H41N7O8S/c1-54-28-16-13-25(14-17-28)33-34(37-41-19-20-55-37)46-48(45-33)27-21-32-36(50)44-40(39(52)53)22-26(40)10-5-3-2-4-6-12-31(38(51)47(32)23-27)43-35(49)30-18-15-24-9-7-8-11-29(24)42-30;1-53-26-15-13-23(14-16-26)32-33(36-40-17-18-54-36)45-47(44-32)25-19-31-35(49)43-39(38(51)52)20-24(39)9-5-3-2-4-6-12-30(37(50)46(31)22-25)42-34(48)28-21-41-29-11-8-7-10-27(28)29;1-48-24-11-9-21(10-12-24)28-29(31-36-14-16-51-31)40-42(39-28)23-17-27-30(43)38-35(33(45)46)18-22(35)7-5-3-2-4-6-8-26(32(44)41(27)19-23)37-34(47)50-25-13-15-49-20-25/h5,7-11,13-20,26-27,31-32H,2-4,6,12,21-23H2,1H3,(H,43,49)(H,44,50)(H,52,53);5,7-11,13-18,21,24-25,30-31,41H,2-4,6,12,19-20,22H2,1H3,(H,42,48)(H,43,49)(H,51,52);5,7,9-12,14,16,22-23,25-27H,2-4,6,8,13,15,17-20H2,1H3,(H,37,47)(H,38,43)(H,45,46)/b10-5-;9-5-;7-5-/t26-,27+,31-,32+,40+;24-,25-,30-,31+,39+;22-,23-,25+,26-,27+,35+/m111/s1
• InChIKey: KVGDBPUSMOAKNO-UQXYKFHESA-N
• XLogP: 13.61
• TPSA: 553.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.56
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 162294816) is (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-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,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-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)O[C@H]5CCOC5)C(=O)N4C3)nc2-c2nccs2)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)c5c[nH]c6ccccc56)C(=O)N4C3)nc2-c2nccs2)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)c5ccc6ccccc6n5)C(=O)N4C3)nc2-c2nccs2)cc1.

What is the InChIKey of (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is KVGDBPUSMOAKNO-UQXYKFHESA-N. The full InChI is InChI=1S/C40H40N8O6S.C39H40N8O6S.C35H41N7O8S/c1-54-28-16-13-25(14-17-28)33-34(37-41-19-20-55-37)46-48(45-33)27-21-32-36(50)44-40(39(52)53)22-26(40)10-5-3-2-4-6-12-31(38(51)47(32)23-27)43-35(49)30-18-15-24-9-7-8-11-29(24)42-30;1-53-26-15-13-23(14-16-26)32-33(36-40-17-18-54-36)45-47(44-32)25-19-31-35(49)43-39(38(51)52)20-24(39)9-5-3-2-4-6-12-30(37(50)46(31)22-25)42-34(48)28-21-41-29-11-8-7-10-27(28)29;1-48-24-11-9-21(10-12-24)28-29(31-36-14-16-51-31)40-42(39-28)23-17-27-30(43)38-35(33(45)46)18-22(35)7-5-3-2-4-6-8-26(32(44)41(27)19-23)37-34(47)50-25-13-15-49-20-25/h5,7-11,13-20,26-27,31-32H,2-4,6,12,21-23H2,1H3,(H,43,49)(H,44,50)(H,52,53);5,7-11,13-18,21,24-25,30-31,41H,2-4,6,12,19-20,22H2,1H3,(H,42,48)(H,43,49)(H,51,52);5,7,9-12,14,16,22-23,25-27H,2-4,6,8,13,15,17-20H2,1H3,(H,37,47)(H,38,43)(H,45,46)/b10-5-;9-5-;7-5-/t26-,27+,31-,32+,40+;24-,25-,30-,31+,39+;22-,23-,25+,26-,27+,35+/m111/s1.

What are the key properties of (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 2229.56 g/mol, XLogP of 13.61, 21 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14R,18R)-14-(1H-indole-3-carbonylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4S,6S,7Z,14R,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-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-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 162294816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).