4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C118H125ClN12O31 — CID 158196836

IUPAC4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2CC[C@@H](O)[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](O)[C@H](O)[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](O)[C@H](O)[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2C[C@H]3OC(C)(C)O[C@@H]3[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H35N3O8.C29H31N3O8.C29H31N3O7.C28H28ClN3O8/c1-19-7-5-6-8-23(19)33-31(39)34-24-14-9-20(15-26(24)40-4)16-28(36)35-17-27-29(43-32(2,3)42-27)25(35)18-41-22-12-10-21(11-13-22)30(37)38;1-17-5-3-4-6-21(17)30-29(38)31-22-12-7-18(13-25(22)39-2)14-26(34)32-15-24(33)27(35)23(32)16-40-20-10-8-19(9-11-20)28(36)37;1-18-5-3-4-6-22(18)30-29(37)31-23-12-7-19(15-26(23)38-2)16-27(34)32-14-13-25(33)24(32)17-39-21-10-8-20(9-11-21)28(35)36;1-39-24-12-16(6-11-21(24)31-28(38)30-20-5-3-2-4-19(20)29)13-25(34)32-14-23(33)26(35)22(32)15-40-18-9-7-17(8-10-18)27(36)37/h5-15,25,27,29H,16-18H2,1-4H3,(H,37,38)(H2,33,34,39);3-13,23-24,27,33,35H,14-16H2,1-2H3,(H,36,37)(H2,30,31,38);3-12,15,24-25,33H,13-14,16-17H2,1-2H3,(H,35,36)(H2,30,31,37);2-12,22-23,26,33,35H,13-15H2,1H3,(H,36,37)(H2,30,31,38)/t25-,27-,29-;23-,24-,27-;24-,25-;22-,23-,26-/m1111/s1
InChIKeyGALBIXVDXXQGQT-FBSLAIIXSA-N
MW2242.80 g/mol
LogP14.77
Rot. Bonds36

About 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 158196836) has the molecular formula C118H125ClN12O31 and a molecular weight of 2242.80 g/mol. Its IUPAC name is 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID158196836
Molecular FormulaC118H125ClN12O31
Molecular Weight2242.80 g/mol
Exact Mass2240.83
IUPAC Name4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2CC[C@@H](O)[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](O)[C@H](O)[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](O)[C@H](O)[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2C[C@H]3OC(C)(C)O[C@@H]3[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H35N3O8.C29H31N3O8.C29H31N3O7.C28H28ClN3O8/c1-19-7-5-6-8-23(19)33-31(39)34-24-14-9-20(15-26(24)40-4)16-28(36)35-17-27-29(43-32(2,3)42-27)25(35)18-41-22-12-10-21(11-13-22)30(37)38;1-17-5-3-4-6-21(17)30-29(38)31-22-12-7-18(13-25(22)39-2)14-26(34)32-15-24(33)27(35)23(32)16-40-20-10-8-19(9-11-20)28(36)37;1-18-5-3-4-6-22(18)30-29(37)31-23-12-7-19(15-26(23)38-2)16-27(34)32-14-13-25(33)24(32)17-39-21-10-8-20(9-11-21)28(35)36;1-39-24-12-16(6-11-21(24)31-28(38)30-20-5-3-2-4-19(20)29)13-25(34)32-14-23(33)26(35)22(32)15-40-18-9-7-17(8-10-18)27(36)37/h5-15,25,27,29H,16-18H2,1-4H3,(H,37,38)(H2,33,34,39);3-13,23-24,27,33,35H,14-16H2,1-2H3,(H,36,37)(H2,30,31,38);3-12,15,24-25,33H,13-14,16-17H2,1-2H3,(H,35,36)(H2,30,31,37);2-12,22-23,26,33,35H,13-15H2,1H3,(H,36,37)(H2,30,31,38)/t25-,27-,29-;23-,24-,27-;24-,25-;22-,23-,26-/m1111/s1
InChIKeyGALBIXVDXXQGQT-FBSLAIIXSA-N
XLogP14.77
TPSA588.41 Ų
H-Bond Donors17
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002242.80
LogP ≤ 514.77
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1027

Analyze 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid with MolForge

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Related Compounds

methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
CID 20737844
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
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
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
4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid
CID 20738273
2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
CID 58828992
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid
CID 158844985
2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
CID 23644723

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 158196836) is 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2CC[C@@H](O)[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](O)[C@H](O)[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](O)[C@H](O)[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2C[C@H]3OC(C)(C)O[C@@H]3[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is GALBIXVDXXQGQT-FBSLAIIXSA-N. The full InChI is InChI=1S/C32H35N3O8.C29H31N3O8.C29H31N3O7.C28H28ClN3O8/c1-19-7-5-6-8-23(19)33-31(39)34-24-14-9-20(15-26(24)40-4)16-28(36)35-17-27-29(43-32(2,3)42-27)25(35)18-41-22-12-10-21(11-13-22)30(37)38;1-17-5-3-4-6-21(17)30-29(38)31-22-12-7-18(13-25(22)39-2)14-26(34)32-15-24(33)27(35)23(32)16-40-20-10-8-19(9-11-20)28(36)37;1-18-5-3-4-6-22(18)30-29(37)31-23-12-7-19(15-26(23)38-2)16-27(34)32-14-13-25(33)24(32)17-39-21-10-8-20(9-11-21)28(35)36;1-39-24-12-16(6-11-21(24)31-28(38)30-20-5-3-2-4-19(20)29)13-25(34)32-14-23(33)26(35)22(32)15-40-18-9-7-17(8-10-18)27(36)37/h5-15,25,27,29H,16-18H2,1-4H3,(H,37,38)(H2,33,34,39);3-13,23-24,27,33,35H,14-16H2,1-2H3,(H,36,37)(H2,30,31,38);3-12,15,24-25,33H,13-14,16-17H2,1-2H3,(H,35,36)(H2,30,31,37);2-12,22-23,26,33,35H,13-15H2,1H3,(H,36,37)(H2,30,31,38)/t25-,27-,29-;23-,24-,27-;24-,25-;22-,23-,26-/m1111/s1.
What are the key properties of 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 2242.80 g/mol, XLogP of 14.77, 36 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 158196836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).