(4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C39H46N6O10S — CID 11320300

About (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11320300) has the molecular formula C39H46N6O10S and a molecular weight of 790.90 g/mol. Its IUPAC name is (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11320300
• Molecular Formula: C39H46N6O10S
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.30
• IUPAC Name: (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COC(=O)Nc1nc(-c2cc(O[C@@H]3CC4C(=O)N[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3ccc(OC)cc3n2)cs1
• InChI: InChI=1S/C39H46N6O10S/c1-52-24-14-15-26-28(16-24)40-29(30-21-56-36(41-30)43-37(50)53-2)18-32(26)54-25-17-31-33(46)44-39(35(48)49)19-22(39)10-6-4-3-5-7-13-27(34(47)45(31)20-25)42-38(51)55-23-11-8-9-12-23/h6,10,14-16,18,21-23,25,27,31H,3-5,7-9,11-13,17,19-20H2,1-2H3,(H,42,51)(H,44,46)(H,48,49)(H,41,43,50)/b10-6-/t22-,25+,27-,31?,39+/m0/s1
• InChIKey: JQGKHHKMIHGDSO-GMSOEDFGSA-N
• XLogP: 5.41
• TPSA: 207.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.90
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11320300) is (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-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 (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COC(=O)Nc1nc(-c2cc(O[C@@H]3CC4C(=O)N[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3ccc(OC)cc3n2)cs1.

What is the InChIKey of (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is JQGKHHKMIHGDSO-GMSOEDFGSA-N. The full InChI is InChI=1S/C39H46N6O10S/c1-52-24-14-15-26-28(16-24)40-29(30-21-56-36(41-30)43-37(50)53-2)18-32(26)54-25-17-31-33(46)44-39(35(48)49)19-22(39)10-6-4-3-5-7-13-27(34(47)45(31)20-25)42-38(51)55-23-11-8-9-12-23/h6,10,14-16,18,21-23,25,27,31H,3-5,7-9,11-13,17,19-20H2,1-2H3,(H,42,51)(H,44,46)(H,48,49)(H,41,43,50)/b10-6-/t22-,25+,27-,31?,39+/m0/s1.

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

(4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-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 790.90 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-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 11320300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).