4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid

C120H130ClFN12O25 — CID 159277020

About 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 159277020) has the molecular formula C120H130ClFN12O25 and a molecular weight of 2194.87 g/mol. Its IUPAC name is 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 159277020
• Molecular Formula: C120H130ClFN12O25
• Molecular Weight: 2194.87 g/mol
• Exact Mass: 2192.89
• IUPAC Name: 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1c(C)cccc1C.COc1cc(CC(=O)N2C[C@@H](OC)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1c(C)cccc1C.COc1cc(CC(=O)N2[C@H](COc3ccc(C(=O)O)cc3)CC[C@@H]2C)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2[C@H](COc3ccc(C(=O)O)cc3)CC[C@@H]2C)ccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C31H35N3O7.C30H32FN3O6.C30H33N3O6.C29H30ClN3O6/c1-19-6-5-7-20(2)29(19)33-31(38)32-26-13-8-21(14-27(26)40-4)15-28(35)34-17-25(39-3)16-23(34)18-41-24-11-9-22(10-12-24)30(36)37;1-18-5-4-6-19(2)28(18)33-30(38)32-25-12-7-20(13-26(25)39-3)14-27(35)34-16-22(31)15-23(34)17-40-24-10-8-21(9-11-24)29(36)37;1-19-6-4-5-7-25(19)31-30(37)32-26-15-9-21(16-27(26)38-3)17-28(34)33-20(2)8-12-23(33)18-39-24-13-10-22(11-14-24)29(35)36;1-18-7-11-21(17-39-22-12-9-20(10-13-22)28(35)36)33(18)27(34)16-19-8-14-25(26(15-19)38-2)32-29(37)31-24-6-4-3-5-23(24)30/h5-14,23,25H,15-18H2,1-4H3,(H,36,37)(H2,32,33,38);4-13,22-23H,14-17H2,1-3H3,(H,36,37)(H2,32,33,38);4-7,9-11,13-16,20,23H,8,12,17-18H2,1-3H3,(H,35,36)(H2,31,32,37);3-6,8-10,12-15,18,21H,7,11,16-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t23-,25-;22-,23-;20-,23-;18-,21-/m0000/s1
• InChIKey: KYKZTSHFAQXCIB-UDVABEORSA-N
• XLogP: 21.15
• TPSA: 478.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.87
LogP ≤ 5	21.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid?

The IUPAC name of 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid (CID 159277020) is 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1c(C)cccc1C.COc1cc(CC(=O)N2C[C@@H](OC)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1c(C)cccc1C.COc1cc(CC(=O)N2[C@H](COc3ccc(C(=O)O)cc3)CC[C@@H]2C)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2[C@H](COc3ccc(C(=O)O)cc3)CC[C@@H]2C)ccc1NC(=O)Nc1ccccc1Cl.

What is the InChIKey of 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid?

The InChIKey is KYKZTSHFAQXCIB-UDVABEORSA-N. The full InChI is InChI=1S/C31H35N3O7.C30H32FN3O6.C30H33N3O6.C29H30ClN3O6/c1-19-6-5-7-20(2)29(19)33-31(38)32-26-13-8-21(14-27(26)40-4)15-28(35)34-17-25(39-3)16-23(34)18-41-24-11-9-22(10-12-24)30(36)37;1-18-5-4-6-19(2)28(18)33-30(38)32-25-12-7-20(13-26(25)39-3)14-27(35)34-16-22(31)15-23(34)17-40-24-10-8-21(9-11-24)29(36)37;1-19-6-4-5-7-25(19)31-30(37)32-26-15-9-21(16-27(26)38-3)17-28(34)33-20(2)8-12-23(33)18-39-24-13-10-22(11-14-24)29(35)36;1-18-7-11-21(17-39-22-12-9-20(10-13-22)28(35)36)33(18)27(34)16-19-8-14-25(26(15-19)38-2)32-29(37)31-24-6-4-3-5-23(24)30/h5-14,23,25H,15-18H2,1-4H3,(H,36,37)(H2,32,33,38);4-13,22-23H,14-17H2,1-3H3,(H,36,37)(H2,32,33,38);4-7,9-11,13-16,20,23H,8,12,17-18H2,1-3H3,(H,35,36)(H2,31,32,37);3-6,8-10,12-15,18,21H,7,11,16-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t23-,25-;22-,23-;20-,23-;18-,21-/m0000/s1.

What are the key properties of 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid?

4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 2194.87 g/mol, XLogP of 21.15, 37 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 159277020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).