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

C34H46N4O8 — CID 68859314

About (1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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 68859314) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is (1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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: 68859314
• Molecular Formula: C34H46N4O8
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.33
• IUPAC Name: (1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: C[C@H]1CN(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)Cc2ccccc21
• InChI: InChI=1S/C34H46N4O8/c1-21-18-37(19-22-12-10-11-14-25(21)22)32(44)45-24-16-27-28(39)36-34(30(41)42)17-23(34)13-8-6-5-7-9-15-26(29(40)38(27)20-24)35-31(43)46-33(2,3)4/h8,10-14,21,23-24,26-27H,5-7,9,15-20H2,1-4H3,(H,35,43)(H,36,39)(H,41,42)/b13-8+/t21-,23+,24+,26-,27-,34+/m0/s1
• InChIKey: HWDXASLSBNVQFK-MSSCQBSGSA-N
• XLogP: 4.08
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68859314) is (1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is C[C@H]1CN(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)Cc2ccccc21.

What is the InChIKey of (1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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 HWDXASLSBNVQFK-MSSCQBSGSA-N. The full InChI is InChI=1S/C34H46N4O8/c1-21-18-37(19-22-12-10-11-14-25(21)22)32(44)45-24-16-27-28(39)36-34(30(41)42)17-23(34)13-8-6-5-7-9-15-26(29(40)38(27)20-24)35-31(43)46-33(2,3)4/h8,10-14,21,23-24,26-27H,5-7,9,15-20H2,1-4H3,(H,35,43)(H,36,39)(H,41,42)/b13-8+/t21-,23+,24+,26-,27-,34+/m0/s1.

What are the key properties of (1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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 638.76 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-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 68859314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).