(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C39H55N5O8 — CID 68861091

About (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 68861091) has the molecular formula C39H55N5O8 and a molecular weight of 721.90 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 68861091
• Molecular Formula: C39H55N5O8
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.41
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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](OC(=O)N3CCc4ccccc4C3CN3CCCCC3)CN2C1=O
• InChI: InChI=1S/C39H55N5O8/c1-38(2,3)52-36(49)40-30-17-9-6-4-5-8-15-27-23-39(27,35(47)48)41-33(45)31-22-28(24-44(31)34(30)46)51-37(50)43-21-18-26-14-10-11-16-29(26)32(43)25-42-19-12-7-13-20-42/h8,10-11,14-16,27-28,30-32H,4-7,9,12-13,17-25H2,1-3H3,(H,40,49)(H,41,45)(H,47,48)/b15-8-/t27-,28-,30+,31+,32?,39-/m1/s1
• InChIKey: WICXDEGXOVSJGB-VOSUDQFNSA-N
• XLogP: 4.55
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68861091) is (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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](OC(=O)N3CCc4ccccc4C3CN3CCCCC3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is WICXDEGXOVSJGB-VOSUDQFNSA-N. The full InChI is InChI=1S/C39H55N5O8/c1-38(2,3)52-36(49)40-30-17-9-6-4-5-8-15-27-23-39(27,35(47)48)41-33(45)31-22-28(24-44(31)34(30)46)51-37(50)43-21-18-26-14-10-11-16-29(26)32(43)25-42-19-12-7-13-20-42/h8,10-11,14-16,27-28,30-32H,4-7,9,12-13,17-25H2,1-3H3,(H,40,49)(H,41,45)(H,47,48)/b15-8-/t27-,28-,30+,31+,32?,39-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 721.90 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 68861091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).