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

C41H53N7O8 — CID 68858832

About (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[[2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-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-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 68858832) has the molecular formula C41H53N7O8 and a molecular weight of 771.92 g/mol. Its IUPAC name is (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[[2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-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-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 68858832
• Molecular Formula: C41H53N7O8
• Molecular Weight: 771.92 g/mol
• Exact Mass: 771.40
• IUPAC Name: (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[[2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)C(NC(=O)c1ccc(N(C)C)nc1)C(=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/C41H53N7O8/c1-25(2)34(44-35(49)27-16-17-33(42-22-27)46(3)4)37(51)43-31-15-9-7-5-6-8-14-29-21-41(29,39(53)54)45-36(50)32-20-30(24-48(32)38(31)52)56-40(55)47-19-18-26-12-10-11-13-28(26)23-47/h8,10-14,16-17,22,25,29-32,34H,5-7,9,15,18-21,23-24H2,1-4H3,(H,43,51)(H,44,49)(H,45,50)(H,53,54)/b14-8+/t29-,30-,31+,32+,34?,41-/m1/s1
• InChIKey: HFGDNZHHIZHMFL-DYWFDDHBSA-N
• XLogP: 3.03
• TPSA: 190.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.92
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
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,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[[2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-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-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68858832) is (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[[2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-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-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-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-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)C(NC(=O)c1ccc(N(C)C)nc1)C(=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-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is HFGDNZHHIZHMFL-DYWFDDHBSA-N. The full InChI is InChI=1S/C41H53N7O8/c1-25(2)34(44-35(49)27-16-17-33(42-22-27)46(3)4)37(51)43-31-15-9-7-5-6-8-14-29-21-41(29,39(53)54)45-36(50)32-20-30(24-48(32)38(31)52)56-40(55)47-19-18-26-12-10-11-13-28(26)23-47/h8,10-14,16-17,22,25,29-32,34H,5-7,9,15,18-21,23-24H2,1-4H3,(H,43,51)(H,44,49)(H,45,50)(H,53,54)/b14-8+/t29-,30-,31+,32+,34?,41-/m1/s1.

What are the key properties of (1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[[2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-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-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 771.92 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-3-methylbutanoyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 68858832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).