5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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

C50H60ClN3O7 — CID 177250380

About 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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

5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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 177250380) has the molecular formula C50H60ClN3O7 and a molecular weight of 850.50 g/mol. Its IUPAC name is 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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: 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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: 177250380
• Molecular Formula: C50H60ClN3O7
• Molecular Weight: 850.50 g/mol
• Exact Mass: 849.41
• IUPAC Name: 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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(=O)N[C@H](CCc1ccccc1)C(=O)O)Oc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2
• InChI: InChI=1S/C50H60ClN3O7/c1-32(31-60-44-21-26-52-42-14-7-9-33(2)46(42)44)27-37-28-36-17-18-40(61-34(3)15-20-45(55)53-43(47(56)57)19-16-35-10-5-4-6-11-35)30-41(36)49(37)22-24-50(25-23-49,48(58)59)54-39-13-8-12-38(51)29-39/h4-6,8,10-13,17-18,21,26,29-30,32-34,37,43,54H,7,9,14-16,19-20,22-25,27-28,31H2,1-3H3,(H,53,55)(H,56,57)(H,58,59)/t32-,33-,34?,37?,43-,49?,50?/m1/s1
• InChIKey: MQYFPPYQSPANIS-INHFLAOWSA-N
• XLogP: 9.95
• TPSA: 147.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.50
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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 177250380) is 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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(=O)N[C@H](CCc1ccccc1)C(=O)O)Oc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2.

What is the InChIKey of 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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 MQYFPPYQSPANIS-INHFLAOWSA-N. The full InChI is InChI=1S/C50H60ClN3O7/c1-32(31-60-44-21-26-52-42-14-7-9-33(2)46(42)44)27-37-28-36-17-18-40(61-34(3)15-20-45(55)53-43(47(56)57)19-16-35-10-5-4-6-11-35)30-41(36)49(37)22-24-50(25-23-49,48(58)59)54-39-13-8-12-38(51)29-39/h4-6,8,10-13,17-18,21,26,29-30,32-34,37,43,54H,7,9,14-16,19-20,22-25,27-28,31H2,1-3H3,(H,53,55)(H,56,57)(H,58,59)/t32-,33-,34?,37?,43-,49?,50?/m1/s1.

What are the key properties of 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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?

5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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 850.50 g/mol, XLogP of 9.95, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[(1R)-1-carboxy-3-phenylpropyl]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 177250380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).