(1S,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C38H56N6O7 — CID 140544352

About (1S,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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 140544352) has the molecular formula C38H56N6O7 and a molecular weight of 708.90 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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: 140544352
• Molecular Formula: C38H56N6O7
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.42
• IUPAC Name: (1S,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nc(C4CCCCC4)c(N4CCCCC4)cc3=O)CN2C1=O
• InChI: InChI=1S/C38H56N6O7/c1-37(2,3)51-36(50)39-28-18-12-6-4-5-11-17-26-23-38(26,35(48)49)40-33(46)30-21-27(24-43(30)34(28)47)44-31(45)22-29(42-19-13-8-14-20-42)32(41-44)25-15-9-7-10-16-25/h11,17,22,25-28,30H,4-10,12-16,18-21,23-24H2,1-3H3,(H,39,50)(H,40,46)(H,48,49)/b17-11-/t26-,27+,28+,30+,38-/m1/s1
• InChIKey: GHTPGNIKZSGDBC-TXDBVNESSA-N
• XLogP: 4.80
• TPSA: 163.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	4.80
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,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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 140544352) is (1S,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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 CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nc(C4CCCCC4)c(N4CCCCC4)cc3=O)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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 GHTPGNIKZSGDBC-TXDBVNESSA-N. The full InChI is InChI=1S/C38H56N6O7/c1-37(2,3)51-36(50)39-28-18-12-6-4-5-11-17-26-23-38(26,35(48)49)40-33(46)30-21-27(24-43(30)34(28)47)44-31(45)22-29(42-19-13-8-14-20-42)32(41-44)25-15-9-7-10-16-25/h11,17,22,25-28,30H,4-10,12-16,18-21,23-24H2,1-3H3,(H,39,50)(H,40,46)(H,48,49)/b17-11-/t26-,27+,28+,30+,38-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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 708.90 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18S)-18-(3-cyclohexyl-6-oxo-4-piperidin-1-ylpyridazin-1-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 140544352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).