methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate

C47H59N7O9S2 — CID 89040341

About methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate

methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate (PubChem CID 89040341) has the molecular formula C47H59N7O9S2 and a molecular weight of 930.16 g/mol. Its IUPAC name is methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate
• PubChem CID: 89040341
• Molecular Formula: C47H59N7O9S2
• Molecular Weight: 930.16 g/mol
• Exact Mass: 929.38
• IUPAC Name: methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate
• SMILES: COC(=O)[C@@H](CC(=O)N1C[C@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]12C[C@H]1/C=C\CCCCCNc1ccccc1S(=O)(=O)NC2=O)CC(C)C
• InChI: InChI=1S/C47H59N7O9S2/c1-28(2)20-30(44(57)62-6)21-42(55)54-26-33(63-40-24-37(38-27-64-46(51-38)49-29(3)4)50-36-22-32(61-5)17-18-34(36)40)23-39(54)43(56)52-47-25-31(47)14-10-8-7-9-13-19-48-35-15-11-12-16-41(35)65(59,60)53-45(47)58/h10-12,14-18,22,24,27-31,33,39,48H,7-9,13,19-21,23,25-26H2,1-6H3,(H,49,51)(H,52,56)(H,53,58)/b14-10-/t30-,31-,33-,39+,47-/m1/s1
• InChIKey: AKEKLBPFNRBBIS-OLQAUPAHSA-N
• XLogP: 6.68
• TPSA: 207.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.16
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate?

The IUPAC name of methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate (CID 89040341) is methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate.

What is the SMILES notation for methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate?

The canonical SMILES for methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate is COC(=O)[C@@H](CC(=O)N1C[C@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]12C[C@H]1/C=C\CCCCCNc1ccccc1S(=O)(=O)NC2=O)CC(C)C.

What is the InChIKey of methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate?

The InChIKey is AKEKLBPFNRBBIS-OLQAUPAHSA-N. The full InChI is InChI=1S/C47H59N7O9S2/c1-28(2)20-30(44(57)62-6)21-42(55)54-26-33(63-40-24-37(38-27-64-46(51-38)49-29(3)4)50-36-22-32(61-5)17-18-34(36)40)23-39(54)43(56)52-47-25-31(47)14-10-8-7-9-13-19-48-35-15-11-12-16-41(35)65(59,60)53-45(47)58/h10-12,14-18,22,24,27-31,33,39,48H,7-9,13,19-21,23,25-26H2,1-6H3,(H,49,51)(H,52,56)(H,53,58)/b14-10-/t30-,31-,33-,39+,47-/m1/s1.

What are the key properties of methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate?

methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate has a molecular weight of 930.16 g/mol, XLogP of 6.68, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate is sourced from PubChem (CID 89040341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).