(3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid

C49H60N8O9S — CID 58928110

About (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid

(3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid (PubChem CID 58928110) has the molecular formula C49H60N8O9S and a molecular weight of 937.13 g/mol. Its IUPAC name is (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid.

Molecular Properties

• Compound Name: (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
• PubChem CID: 58928110
• Molecular Formula: C49H60N8O9S
• Molecular Weight: 937.13 g/mol
• Exact Mass: 936.42
• IUPAC Name: (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)CC/C=C\CCCCC[C@H](NC(=O)N[C@H](CN5C(=O)c6ccccc6C5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C49H60N8O9S/c1-28(2)50-48-54-38(27-67-48)37-24-40(33-21-20-29(65-6)22-36(33)51-37)66-30-23-39-42(58)52-35(46(62)63)19-13-11-9-7-8-10-12-18-34(45(61)56(39)25-30)53-47(64)55-41(49(3,4)5)26-57-43(59)31-16-14-15-17-32(31)44(57)60/h9,11,14-17,20-22,24,27-28,30,34-35,39,41H,7-8,10,12-13,18-19,23,25-26H2,1-6H3,(H,50,54)(H,52,58)(H,62,63)(H2,53,55,64)/b11-9-/t30-,34+,35+,39+,41-/m1/s1
• InChIKey: UCFDLHPZQUFHSS-VUDBKDCYSA-N
• XLogP: 6.78
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.13
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

The IUPAC name of (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid (CID 58928110) is (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid.

What is the SMILES notation for (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

The canonical SMILES for (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)CC/C=C\CCCCC[C@H](NC(=O)N[C@H](CN5C(=O)c6ccccc6C5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

The InChIKey is UCFDLHPZQUFHSS-VUDBKDCYSA-N. The full InChI is InChI=1S/C49H60N8O9S/c1-28(2)50-48-54-38(27-67-48)37-24-40(33-21-20-29(65-6)22-36(33)51-37)66-30-23-39-42(58)52-35(46(62)63)19-13-11-9-7-8-10-12-18-34(45(61)56(39)25-30)53-47(64)55-41(49(3,4)5)26-57-43(59)31-16-14-15-17-32(31)44(57)60/h9,11,14-17,20-22,24,27-28,30,34-35,39,41H,7-8,10,12-13,18-19,23,25-26H2,1-6H3,(H,50,54)(H,52,58)(H,62,63)(H2,53,55,64)/b11-9-/t30-,34+,35+,39+,41-/m1/s1.

What are the key properties of (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

(3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid has a molecular weight of 937.13 g/mol, XLogP of 6.78, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9Z,13S,16S,18R)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid is sourced from PubChem (CID 58928110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).