(1S,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-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

C39H49N7O6 — CID 11216265

About (1S,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-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-(dimethylamino)phenyl]-5-phenyltriazol-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 11216265) has the molecular formula C39H49N7O6 and a molecular weight of 711.86 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-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-(dimethylamino)phenyl]-5-phenyltriazol-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: 11216265
• Molecular Formula: C39H49N7O6
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.37
• IUPAC Name: (1S,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-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: CN(C)c1ccc(-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-c2ccccc2)cc1
• InChI: InChI=1S/C39H49N7O6/c1-38(2,3)52-37(51)40-30-17-13-8-6-7-12-16-27-23-39(27,36(49)50)41-34(47)31-22-29(24-45(31)35(30)48)46-42-32(25-14-10-9-11-15-25)33(43-46)26-18-20-28(21-19-26)44(4)5/h9-12,14-16,18-21,27,29-31H,6-8,13,17,22-24H2,1-5H3,(H,40,51)(H,41,47)(H,49,50)/b16-12-/t27-,29+,30+,31+,39+/m1/s1
• InChIKey: GOMVHHRYPCXNDR-XUDDYROSSA-N
• XLogP: 5.19
• TPSA: 158.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(dimethylamino)phenyl]-5-phenyltriazol-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-(dimethylamino)phenyl]-5-phenyltriazol-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 11216265) is (1S,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-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-(dimethylamino)phenyl]-5-phenyltriazol-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-(dimethylamino)phenyl]-5-phenyltriazol-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 CN(C)c1ccc(-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-c2ccccc2)cc1.

What is the InChIKey of (1S,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-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 GOMVHHRYPCXNDR-XUDDYROSSA-N. The full InChI is InChI=1S/C39H49N7O6/c1-38(2,3)52-37(51)40-30-17-13-8-6-7-12-16-27-23-39(27,36(49)50)41-34(47)31-22-29(24-45(31)35(30)48)46-42-32(25-14-10-9-11-15-25)33(43-46)26-18-20-28(21-19-26)44(4)5/h9-12,14-16,18-21,27,29-31H,6-8,13,17,22-24H2,1-5H3,(H,40,51)(H,41,47)(H,49,50)/b16-12-/t27-,29+,30+,31+,39+/m1/s1.

What are the key properties of (1S,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-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-(dimethylamino)phenyl]-5-phenyltriazol-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 711.86 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14S,18S)-18-[4-[4-(dimethylamino)phenyl]-5-phenyltriazol-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 11216265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).