(1S,4S,6S,7Z,14S,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

C37H45N7O7 — CID 11354505

About (1S,4S,6S,7Z,14S,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,14S,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 (PubChem CID 11354505) has the molecular formula C37H45N7O7 and a molecular weight of 699.81 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14S,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.

Molecular Properties

• Compound Name: (1S,4S,6S,7Z,14S,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
• PubChem CID: 11354505
• Molecular Formula: C37H45N7O7
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.34
• IUPAC Name: (1S,4S,6S,7Z,14S,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
• 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
• InChI: InChI=1S/C37H45N7O7/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/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)/b12-8-/t24-,25+,28+,29+,37+/m1/s1
• InChIKey: NRVQYXLCUIXOSV-UWIWWZHESA-N
• XLogP: 4.53
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,14S,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?

The IUPAC name of (1S,4S,6S,7Z,14S,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 (CID 11354505) is (1S,4S,6S,7Z,14S,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.

What is the SMILES notation for (1S,4S,6S,7Z,14S,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?

The canonical SMILES for (1S,4S,6S,7Z,14S,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 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.

What is the InChIKey of (1S,4S,6S,7Z,14S,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?

The InChIKey is NRVQYXLCUIXOSV-UWIWWZHESA-N. The full InChI is InChI=1S/C37H45N7O7/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/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)/b12-8-/t24-,25+,28+,29+,37+/m1/s1.

What are the key properties of (1S,4S,6S,7Z,14S,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,14S,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 has a molecular weight of 699.81 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14S,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 is sourced from PubChem (CID 11354505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).