(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C45H56N6O8 — CID 59005318

About (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 59005318) has the molecular formula C45H56N6O8 and a molecular weight of 808.98 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 59005318
• Molecular Formula: C45H56N6O8
• Molecular Weight: 808.98 g/mol
• Exact Mass: 808.42
• IUPAC Name: (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)N[C@H](CN5CCCC5=O)C(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C45H56N6O8/c1-44(2,3)38(27-50-21-13-18-39(50)52)48-43(57)47-33-17-12-7-5-6-11-16-29-25-45(29,42(55)56)49-40(53)36-23-31(26-51(36)41(33)54)59-37-24-34(28-14-9-8-10-15-28)46-35-22-30(58-4)19-20-32(35)37/h8-11,14-16,19-20,22,24,29,31,33,36,38H,5-7,12-13,17-18,21,23,25-27H2,1-4H3,(H,49,53)(H,55,56)(H2,47,48,57)/b16-11-/t29?,31-,33+,36+,38-,45-/m1/s1
• InChIKey: RTYRTFUTISACLE-RDOQEFPUSA-N
• XLogP: 5.44
• TPSA: 179.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.98
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
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,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 59005318) is (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-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,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)N[C@H](CN5CCCC5=O)C(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is RTYRTFUTISACLE-RDOQEFPUSA-N. The full InChI is InChI=1S/C45H56N6O8/c1-44(2,3)38(27-50-21-13-18-39(50)52)48-43(57)47-33-17-12-7-5-6-11-16-29-25-45(29,42(55)56)49-40(53)36-23-31(26-51(36)41(33)54)59-37-24-34(28-14-9-8-10-15-28)46-35-22-30(58-4)19-20-32(35)37/h8-11,14-16,19-20,22,24,29,31,33,36,38H,5-7,12-13,17-18,21,23,25-27H2,1-4H3,(H,49,53)(H,55,56)(H2,47,48,57)/b16-11-/t29?,31-,33+,36+,38-,45-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 808.98 g/mol, XLogP of 5.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 59005318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).