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

C33H44N4O8 — CID 68857464

About (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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 68857464) has the molecular formula C33H44N4O8 and a molecular weight of 624.74 g/mol. Its IUPAC name is (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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: 68857464
• Molecular Formula: C33H44N4O8
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.32
• IUPAC Name: (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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](OC(=O)N3CCc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C33H44N4O8/c1-32(2,3)45-30(42)34-25-14-8-6-4-5-7-13-23-18-33(23,29(40)41)35-27(38)26-17-24(20-37(26)28(25)39)44-31(43)36-16-15-21-11-9-10-12-22(21)19-36/h7,9-13,23-26H,4-6,8,14-20H2,1-3H3,(H,34,42)(H,35,38)(H,40,41)/b13-7+/t23-,24-,25+,26+,33-/m1/s1
• InChIKey: SIXRWDJSEPHWDK-IMCGBIFBSA-N
• XLogP: 3.52
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	3.52
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-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68857464) is (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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](OC(=O)N3CCc4ccccc4C3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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 SIXRWDJSEPHWDK-IMCGBIFBSA-N. The full InChI is InChI=1S/C33H44N4O8/c1-32(2,3)45-30(42)34-25-14-8-6-4-5-7-13-23-18-33(23,29(40)41)35-27(38)26-17-24(20-37(26)28(25)39)44-31(43)36-16-15-21-11-9-10-12-22(21)19-36/h7,9-13,23-26H,4-6,8,14-20H2,1-3H3,(H,34,42)(H,35,38)(H,40,41)/b13-7+/t23-,24-,25+,26+,33-/m1/s1.

What are the key properties of (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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 624.74 g/mol, XLogP of 3.52, 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-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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 68857464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).