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

C32H42N4O7 — CID 68860483

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

(1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 68860483) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 68860483
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)C(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C32H42N4O7/c1-20(2)27(37)33-25-13-7-5-3-4-6-12-23-17-32(23,30(40)41)34-28(38)26-16-24(19-36(26)29(25)39)43-31(42)35-15-14-21-10-8-9-11-22(21)18-35/h6,8-12,20,23-26H,3-5,7,13-19H2,1-2H3,(H,33,37)(H,34,38)(H,40,41)/t23-,24-,25+,26+,32-/m1/s1
• InChIKey: SMCRLORHYADLGW-WSOMMCAOSA-N
• XLogP: 2.77
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68860483) is (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-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,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)C(=O)N[C@H]1CCCCCC=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,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is SMCRLORHYADLGW-WSOMMCAOSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-20(2)27(37)33-25-13-7-5-3-4-6-12-23-17-32(23,30(40)41)34-28(38)26-16-24(19-36(26)29(25)39)43-31(42)35-15-14-21-10-8-9-11-22(21)18-35/h6,8-12,20,23-26H,3-5,7,13-19H2,1-2H3,(H,33,37)(H,34,38)(H,40,41)/t23-,24-,25+,26+,32-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 594.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-(2-methylpropanoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 68860483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).