(2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C54H67ClF2N4O6 — CID 170714602

About (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170714602) has the molecular formula C54H67ClF2N4O6 and a molecular weight of 941.60 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170714602
• Molecular Formula: C54H67ClF2N4O6
• Molecular Weight: 941.60 g/mol
• Exact Mass: 940.47
• IUPAC Name: (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCCC(=O)N(C)CCc3cccc(OCCN4CCC(F)(F)C4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C54H67ClF2N4O6/c1-37(35-67-48-17-24-58-47-13-4-8-38(2)50(47)48)30-41-32-40-15-16-45(34-46(40)52(41)19-21-53(22-20-52,51(63)64)59-43-11-6-10-42(55)33-43)65-28-7-14-49(62)60(3)25-18-39-9-5-12-44(31-39)66-29-27-61-26-23-54(56,57)36-61/h5-6,9-12,15-17,24,31,33-34,37-38,41,59H,4,7-8,13-14,18-23,25-30,32,35-36H2,1-3H3,(H,63,64)/t37-,38-,41+,52?,53?/m1/s1
• InChIKey: ZZVQZYQRNFYUMG-ZMBLVSRDSA-N
• XLogP: 10.78
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.60
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 170714602) is (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(OCCCC(=O)N(C)CCc3cccc(OCCN4CCC(F)(F)C4)c3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is ZZVQZYQRNFYUMG-ZMBLVSRDSA-N. The full InChI is InChI=1S/C54H67ClF2N4O6/c1-37(35-67-48-17-24-58-47-13-4-8-38(2)50(47)48)30-41-32-40-15-16-45(34-46(40)52(41)19-21-53(22-20-52,51(63)64)59-43-11-6-10-42(55)33-43)65-28-7-14-49(62)60(3)25-18-39-9-5-12-44(31-39)66-29-27-61-26-23-54(56,57)36-61/h5-6,9-12,15-17,24,31,33-34,37-38,41,59H,4,7-8,13-14,18-23,25-30,32,35-36H2,1-3H3,(H,63,64)/t37-,38-,41+,52?,53?/m1/s1.

What are the key properties of (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 941.60 g/mol, XLogP of 10.78, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-5-[4-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl-methylamino]-4-oxobutoxy]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170714602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).