methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate

C36H48N4O10 — CID 58928200

About methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate

methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate (PubChem CID 58928200) has the molecular formula C36H48N4O10 and a molecular weight of 696.80 g/mol. Its IUPAC name is methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
• PubChem CID: 58928200
• Molecular Formula: C36H48N4O10
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.34
• IUPAC Name: methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
• SMILES: COC(=O)c1cc(OC2C[C@H]3C(=O)N[C@H](C(=O)OC)CC/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc2n1
• InChI: InChI=1S/C36H48N4O10/c1-36(2,3)50-35(45)39-25-14-12-10-8-7-9-11-13-15-26(33(43)47-5)38-31(41)29-19-23(21-40(29)32(25)42)49-30-20-28(34(44)48-6)37-27-18-22(46-4)16-17-24(27)30/h9,11,16-18,20,23,25-26,29H,7-8,10,12-15,19,21H2,1-6H3,(H,38,41)(H,39,45)/b11-9+/t23?,25-,26-,29-/m0/s1
• InChIKey: DKMGJEXKYLIXLA-XDTVIQTASA-N
• XLogP: 4.23
• TPSA: 171.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

The IUPAC name of methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate (CID 58928200) is methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate.

What is the SMILES notation for methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

The canonical SMILES for methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate is COC(=O)c1cc(OC2C[C@H]3C(=O)N[C@H](C(=O)OC)CC/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc2n1.

What is the InChIKey of methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

The InChIKey is DKMGJEXKYLIXLA-XDTVIQTASA-N. The full InChI is InChI=1S/C36H48N4O10/c1-36(2,3)50-35(45)39-25-14-12-10-8-7-9-11-13-15-26(33(43)47-5)38-31(41)29-19-23(21-40(29)32(25)42)49-30-20-28(34(44)48-6)37-27-18-22(46-4)16-17-24(27)30/h9,11,16-18,20,23,25-26,29H,7-8,10,12-15,19,21H2,1-6H3,(H,38,41)(H,39,45)/b11-9+/t23?,25-,26-,29-/m0/s1.

What are the key properties of methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate has a molecular weight of 696.80 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate is sourced from PubChem (CID 58928200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).