10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid

C43H53N7O9S2 — CID 59493581

About 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid

10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid (PubChem CID 59493581) has the molecular formula C43H53N7O9S2 and a molecular weight of 876.07 g/mol. Its IUPAC name is 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid.

Molecular Properties

• Compound Name: 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid
• PubChem CID: 59493581
• Molecular Formula: C43H53N7O9S2
• Molecular Weight: 876.07 g/mol
• Exact Mass: 875.33
• IUPAC Name: 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C43H53N7O9S2/c1-5-27-23-43(27,41(55)50-61(56,57)37-15-13-12-14-31(37)47-38(51)16-10-8-6-7-9-11-17-39(52)53)49-40(54)34-21-29(24-44-34)59-36-22-33(35-25-60-42(48-35)45-26(2)3)46-32-20-28(58-4)18-19-30(32)36/h5,12-15,18-20,22,25-27,29,34,44H,1,6-11,16-17,21,23-24H2,2-4H3,(H,45,48)(H,47,51)(H,49,54)(H,50,55)(H,52,53)/t27-,29-,34+,43-/m1/s1
• InChIKey: VYVKTUVSJXBMRU-ATRLYVHBSA-N
• XLogP: 6.01
• TPSA: 227.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	876.07
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid?

The IUPAC name of 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid (CID 59493581) is 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid.

What is the SMILES notation for 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid?

The canonical SMILES for 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCCC(=O)O.

What is the InChIKey of 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid?

The InChIKey is VYVKTUVSJXBMRU-ATRLYVHBSA-N. The full InChI is InChI=1S/C43H53N7O9S2/c1-5-27-23-43(27,41(55)50-61(56,57)37-15-13-12-14-31(37)47-38(51)16-10-8-6-7-9-11-17-39(52)53)49-40(54)34-21-29(24-44-34)59-36-22-33(35-25-60-42(48-35)45-26(2)3)46-32-20-28(58-4)18-19-30(32)36/h5,12-15,18-20,22,25-27,29,34,44H,1,6-11,16-17,21,23-24H2,2-4H3,(H,45,48)(H,47,51)(H,49,54)(H,50,55)(H,52,53)/t27-,29-,34+,43-/m1/s1.

What are the key properties of 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid?

10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid has a molecular weight of 876.07 g/mol, XLogP of 6.01, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid is sourced from PubChem (CID 59493581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).