(2S)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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

C49H58ClN3O8 — CID 170713774

About (2S)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 170713774) has the molecular formula C49H58ClN3O8 and a molecular weight of 852.47 g/mol. Its IUPAC name is (2S)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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: 170713774
• Molecular Formula: C49H58ClN3O8
• Molecular Weight: 852.47 g/mol
• Exact Mass: 851.39
• IUPAC Name: (2S)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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: COc1cccc(CC(NC(=O)CCCOc2ccc3c(c2)C2(CCC(Nc4cccc(Cl)c4)(C(=O)O)CC2)[C@@H](C[C@@H](C)COc2ccnc4c2[C@H](C)CCC4)C3)C(=O)O)c1
• InChI: InChI=1S/C49H58ClN3O8/c1-31(30-61-43-17-22-51-41-13-4-8-32(2)45(41)43)24-35-27-34-15-16-39(60-23-7-14-44(54)52-42(46(55)56)26-33-9-5-12-38(25-33)59-3)29-40(34)48(35)18-20-49(21-19-48,47(57)58)53-37-11-6-10-36(50)28-37/h5-6,9-12,15-17,22,25,28-29,31-32,35,42,53H,4,7-8,13-14,18-21,23-24,26-27,30H2,1-3H3,(H,52,54)(H,55,56)(H,57,58)/t31-,32-,35+,42?,48?,49?/m1/s1
• InChIKey: YGIAQCNXGJCKRN-WZJJEKANSA-N
• XLogP: 9.18
• TPSA: 156.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.47
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
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)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 170713774) is (2S)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 COc1cccc(CC(NC(=O)CCCOc2ccc3c(c2)C2(CCC(Nc4cccc(Cl)c4)(C(=O)O)CC2)[C@@H](C[C@@H](C)COc2ccnc4c2[C@H](C)CCC4)C3)C(=O)O)c1.

What is the InChIKey of (2S)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 YGIAQCNXGJCKRN-WZJJEKANSA-N. The full InChI is InChI=1S/C49H58ClN3O8/c1-31(30-61-43-17-22-51-41-13-4-8-32(2)45(41)43)24-35-27-34-15-16-39(60-23-7-14-44(54)52-42(46(55)56)26-33-9-5-12-38(25-33)59-3)29-40(34)48(35)18-20-49(21-19-48,47(57)58)53-37-11-6-10-36(50)28-37/h5-6,9-12,15-17,22,25,28-29,31-32,35,42,53H,4,7-8,13-14,18-21,23-24,26-27,30H2,1-3H3,(H,52,54)(H,55,56)(H,57,58)/t31-,32-,35+,42?,48?,49?/m1/s1.

What are the key properties of (2S)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 852.47 g/mol, XLogP of 9.18, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[4-[[1-carboxy-2-(3-methoxyphenyl)ethyl]amino]-4-oxobutoxy]-1'-(3-chloroanilino)-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 170713774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).