2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid

C43H55N5O8 — CID 173491215

About 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid

2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid (PubChem CID 173491215) has the molecular formula C43H55N5O8 and a molecular weight of 769.94 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid
• PubChem CID: 173491215
• Molecular Formula: C43H55N5O8
• Molecular Weight: 769.94 g/mol
• Exact Mass: 769.41
• IUPAC Name: 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid
• SMILES: C=CC(C)=CCC(C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc4c(c3)CCN4C)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C43H55N5O8/c1-11-26(4)16-18-43(8,40(51)52)46-38(49)35-22-30(24-48(35)39(50)37(25(2)3)45-41(53)56-42(5,6)7)55-36-23-32(44-33-21-29(54-10)13-14-31(33)36)27-12-15-34-28(20-27)17-19-47(34)9/h11-16,20-21,23,25,30,35,37H,1,17-19,22,24H2,2-10H3,(H,45,53)(H,46,49)(H,51,52)/t30-,35+,37+,43?/m1/s1
• InChIKey: IGXKYLAFEKVIDV-KWOAXTGISA-N
• XLogP: 6.28
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.94
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid?

The IUPAC name of 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid (CID 173491215) is 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid.

What is the SMILES notation for 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid?

The canonical SMILES for 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid is C=CC(C)=CCC(C)(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc4c(c3)CCN4C)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.

What is the InChIKey of 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid?

The InChIKey is IGXKYLAFEKVIDV-KWOAXTGISA-N. The full InChI is InChI=1S/C43H55N5O8/c1-11-26(4)16-18-43(8,40(51)52)46-38(49)35-22-30(24-48(35)39(50)37(25(2)3)45-41(53)56-42(5,6)7)55-36-23-32(44-33-21-29(54-10)13-14-31(33)36)27-12-15-34-28(20-27)17-19-47(34)9/h11-16,20-21,23,25,30,35,37H,1,17-19,22,24H2,2-10H3,(H,45,53)(H,46,49)(H,51,52)/t30-,35+,37+,43?/m1/s1.

What are the key properties of 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid?

2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid has a molecular weight of 769.94 g/mol, XLogP of 6.28, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid is sourced from PubChem (CID 173491215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).