(2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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

C40H50ClN3O5 — CID 170714821

About (2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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-(5-amino-5-oxopentan-2-yl)oxy-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 170714821) has the molecular formula C40H50ClN3O5 and a molecular weight of 688.31 g/mol. Its IUPAC name is (2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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-(5-amino-5-oxopentan-2-yl)oxy-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: 170714821
• Molecular Formula: C40H50ClN3O5
• Molecular Weight: 688.31 g/mol
• Exact Mass: 687.34
• IUPAC Name: (2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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: CC(CCC(N)=O)Oc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2
• InChI: InChI=1S/C40H50ClN3O5/c1-25(24-48-35-14-19-43-34-9-4-6-26(2)37(34)35)20-29-21-28-11-12-32(49-27(3)10-13-36(42)45)23-33(28)39(29)15-17-40(18-16-39,38(46)47)44-31-8-5-7-30(41)22-31/h5,7-8,11-12,14,19,22-23,25-27,29,44H,4,6,9-10,13,15-18,20-21,24H2,1-3H3,(H2,42,45)(H,46,47)/t25-,26-,27?,29+,39?,40?/m1/s1
• InChIKey: CNGHTCIEALNYLF-KOQOQNOGSA-N
• XLogP: 8.23
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.31
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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-(5-amino-5-oxopentan-2-yl)oxy-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 170714821) is (2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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-(5-amino-5-oxopentan-2-yl)oxy-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-(5-amino-5-oxopentan-2-yl)oxy-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 CC(CCC(N)=O)Oc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2.

What is the InChIKey of (2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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 CNGHTCIEALNYLF-KOQOQNOGSA-N. The full InChI is InChI=1S/C40H50ClN3O5/c1-25(24-48-35-14-19-43-34-9-4-6-26(2)37(34)35)20-29-21-28-11-12-32(49-27(3)10-13-36(42)45)23-33(28)39(29)15-17-40(18-16-39,38(46)47)44-31-8-5-7-30(41)22-31/h5,7-8,11-12,14,19,22-23,25-27,29,44H,4,6,9-10,13,15-18,20-21,24H2,1-3H3,(H2,42,45)(H,46,47)/t25-,26-,27?,29+,39?,40?/m1/s1.

What are the key properties of (2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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-(5-amino-5-oxopentan-2-yl)oxy-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 688.31 g/mol, XLogP of 8.23, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(5-amino-5-oxopentan-2-yl)oxy-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 170714821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).