4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C114H122Cl2F4N14O24 — CID 157217605

About 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 157217605) has the molecular formula C114H122Cl2F4N14O24 and a molecular weight of 2219.20 g/mol. Its IUPAC name is 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 157217605
• Molecular Formula: C114H122Cl2F4N14O24
• Molecular Weight: 2219.20 g/mol
• Exact Mass: 2216.81
• IUPAC Name: 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: COc1cc(CC(=O)N2CC(F)(F)CC2CN2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2CC(F)(F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2C[C@@H](O)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@H](N)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H32N4O6.C29H31N3O7.C28H33ClF2N4O5.C28H26ClF2N3O6/c1-18-5-3-4-6-24(18)31-29(37)32-25-12-7-19(13-26(25)38-2)14-27(34)33-16-21(30)15-22(33)17-39-23-10-8-20(9-11-23)28(35)36;1-18-5-3-4-6-24(18)30-29(37)31-25-12-7-19(13-26(25)38-2)14-27(34)32-16-22(33)15-21(32)17-39-23-10-8-20(9-11-23)28(35)36;1-40-24-12-19(6-7-23(24)33-27(39)32-22-5-3-2-4-21(22)29)13-25(36)35-17-28(30,31)15-20(35)16-34-10-8-18(9-11-34)14-26(37)38;1-39-24-12-17(6-11-23(24)33-27(38)32-22-5-3-2-4-21(22)29)13-25(35)34-16-28(30,31)14-19(34)15-40-20-9-7-18(8-10-20)26(36)37/h3-13,21-22H,14-17,30H2,1-2H3,(H,35,36)(H2,31,32,37);3-13,21-22,33H,14-17H2,1-2H3,(H,35,36)(H2,30,31,37);2-7,12,18,20H,8-11,13-17H2,1H3,(H,37,38)(H2,32,33,39);2-12,19H,13-16H2,1H3,(H,36,37)(H2,32,33,38)/t21-,22+;21-,22-;;19-/m10.0/s1
• InChIKey: ASPIMNLMQRDLSD-SIFDYLCGSA-N
• XLogP: 18.33
• TPSA: 509.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.20
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The IUPAC name of 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 157217605) is 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2CC(F)(F)CC2CN2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2CC(F)(F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2C[C@@H](O)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@H](N)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The InChIKey is ASPIMNLMQRDLSD-SIFDYLCGSA-N. The full InChI is InChI=1S/C29H32N4O6.C29H31N3O7.C28H33ClF2N4O5.C28H26ClF2N3O6/c1-18-5-3-4-6-24(18)31-29(37)32-25-12-7-19(13-26(25)38-2)14-27(34)33-16-21(30)15-22(33)17-39-23-10-8-20(9-11-23)28(35)36;1-18-5-3-4-6-24(18)30-29(37)31-25-12-7-19(13-26(25)38-2)14-27(34)32-16-22(33)15-21(32)17-39-23-10-8-20(9-11-23)28(35)36;1-40-24-12-19(6-7-23(24)33-27(39)32-22-5-3-2-4-21(22)29)13-25(36)35-17-28(30,31)15-20(35)16-34-10-8-18(9-11-34)14-26(37)38;1-39-24-12-17(6-11-23(24)33-27(38)32-22-5-3-2-4-21(22)29)13-25(35)34-16-28(30,31)14-19(34)15-40-20-9-7-18(8-10-20)26(36)37/h3-13,21-22H,14-17,30H2,1-2H3,(H,35,36)(H2,31,32,37);3-13,21-22,33H,14-17H2,1-2H3,(H,35,36)(H2,30,31,37);2-7,12,18,20H,8-11,13-17H2,1H3,(H,37,38)(H2,32,33,39);2-12,19H,13-16H2,1H3,(H,36,37)(H2,32,33,38)/t21-,22+;21-,22-;;19-/m10.0/s1.

What are the key properties of 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 2219.20 g/mol, XLogP of 18.33, 36 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 157217605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).