Question 1

What is the IUPAC name of (2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?

Accepted Answer

The IUPAC name of (2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 162125265) is (2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Question 2

What is the SMILES notation for (2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?

Accepted Answer

The canonical SMILES for (2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is CCOc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1.Cc1ccccc1CCC(=O)N1CCC(CC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CC1.O=C(CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)CCC1CC1.O=C(CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)CCc2ccc(F)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)CCc2cccc(Cl)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)CCc2cccc(F)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.[C-]#[N+]c1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1.

Question 3

What is the InChIKey of (2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?

Accepted Answer

The InChIKey is ZHYAEZLVMWXWFA-USPCKWNRSA-N. The full InChI is InChI=1S/C38H40N2O5.C37H42Cl2N2O4.C34H40N2O6.C33H35N3O5.C33H38N2O5.2C32H35ClN2O5.2C32H35FN2O5/c41-36(39-35(38(43)44)24-28-16-18-33(19-17-28)45-27-30-10-4-1-5-11-30)25-29-20-22-40(23-21-29)37(42)26-34(31-12-6-2-7-13-31)32-14-8-3-9-15-32;38-32-15-10-27(22-33(32)39)12-17-37(44)41-20-18-29(19-21-41)24-36(43)40-34(35(42)16-11-26-6-7-26)23-28-8-13-31(14-9-28)45-25-30-4-2-1-3-5-30;1-2-41-29-13-8-25(9-14-29)12-17-33(38)36-20-18-27(19-21-36)23-32(37)35-31(34(39)40)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28;1-34-28-12-7-24(8-13-28)11-16-32(38)36-19-17-26(18-20-36)22-31(37)35-30(33(39)40)21-25-9-14-29(15-10-25)41-23-27-5-3-2-4-6-27;1-24-7-5-6-10-28(24)13-16-32(37)35-19-17-26(18-20-35)22-31(36)34-30(33(38)39)21-25-11-14-29(15-12-25)40-23-27-8-3-2-4-9-27;33-27-8-4-7-23(19-27)11-14-31(37)35-17-15-25(16-18-35)21-30(36)34-29(32(38)39)20-24-9-12-28(13-10-24)40-22-26-5-2-1-3-6-26;33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26;33-27-8-4-7-23(19-27)11-14-31(37)35-17-15-25(16-18-35)21-30(36)34-29(32(38)39)20-24-9-12-28(13-10-24)40-22-26-5-2-1-3-6-26;33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h1-19,29,34-35H,20-27H2,(H,39,41)(H,43,44);1-5,8-10,13-15,22,26,29,34H,6-7,11-12,16-21,23-25H2,(H,40,43);3-11,13-16,27,31H,2,12,17-24H2,1H3,(H,35,37)(H,39,40);2-10,12-15,26,30H,11,16-23H2,(H,35,37)(H,39,40);2-12,14-15,26,30H,13,16-23H2,1H3,(H,34,36)(H,38,39);1-10,12-13,19,25,29H,11,14-18,20-22H2,(H,34,36)(H,38,39);1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39);1-10,12-13,19,25,29H,11,14-18,20-22H2,(H,34,36)(H,38,39);1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39)/t35-;34-;31-;2*30-;4*29-/m000000000/s1.

Question 4

What are the key properties of (2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?

Accepted Answer

(2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 5142.91 g/mol, XLogP of 49.16, 114 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 162125265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID	162125265
Molecular Formula	C303H335Cl4F2N19O45
Molecular Weight	5142.91 g/mol
Exact Mass	5137.32
IUPAC Name	(2S)-2-[[2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-(3,3-diphenylpropanoyl)piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILES	CCOc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1.Cc1ccccc1CCC(=O)N1CCC(CC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CC1.O=C(CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)CCC1CC1.O=C(CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)CCc2ccc(F)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)CCc2cccc(Cl)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)CCc2cccc(F)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.[C-]#[N+]c1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1
InChI	InChI=1S/C38H40N2O5.C37H42Cl2N2O4.C34H40N2O6.C33H35N3O5.C33H38N2O5.2C32H35ClN2O5.2C32H35FN2O5/c41-36(39-35(38(43)44)24-28-16-18-33(19-17-28)45-27-30-10-4-1-5-11-30)25-29-20-22-40(23-21-29)37(42)26-34(31-12-6-2-7-13-31)32-14-8-3-9-15-32;38-32-15-10-27(22-33(32)39)12-17-37(44)41-20-18-29(19-21-41)24-36(43)40-34(35(42)16-11-26-6-7-26)23-28-8-13-31(14-9-28)45-25-30-4-2-1-3-5-30;1-2-41-29-13-8-25(9-14-29)12-17-33(38)36-20-18-27(19-21-36)23-32(37)35-31(34(39)40)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28;1-34-28-12-7-24(8-13-28)11-16-32(38)36-19-17-26(18-20-36)22-31(37)35-30(33(39)40)21-25-9-14-29(15-10-25)41-23-27-5-3-2-4-6-27;1-24-7-5-6-10-28(24)13-16-32(37)35-19-17-26(18-20-35)22-31(36)34-30(33(38)39)21-25-11-14-29(15-12-25)40-23-27-8-3-2-4-9-27;33-27-8-4-7-23(19-27)11-14-31(37)35-17-15-25(16-18-35)21-30(36)34-29(32(38)39)20-24-9-12-28(13-10-24)40-22-26-5-2-1-3-6-26;33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26;33-27-8-4-7-23(19-27)11-14-31(37)35-17-15-25(16-18-35)21-30(36)34-29(32(38)39)20-24-9-12-28(13-10-24)40-22-26-5-2-1-3-6-26;33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h1-19,29,34-35H,20-27H2,(H,39,41)(H,43,44);1-5,8-10,13-15,22,26,29,34H,6-7,11-12,16-21,23-25H2,(H,40,43);3-11,13-16,27,31H,2,12,17-24H2,1H3,(H,35,37)(H,39,40);2-10,12-15,26,30H,11,16-23H2,(H,35,37)(H,39,40);2-12,14-15,26,30H,13,16-23H2,1H3,(H,34,36)(H,38,39);1-10,12-13,19,25,29H,11,14-18,20-22H2,(H,34,36)(H,38,39);1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39);1-10,12-13,19,25,29H,11,14-18,20-22H2,(H,34,36)(H,38,39);1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39)/t35-;34-;31-;230-;429-/m000000000/s1
InChIKey	ZHYAEZLVMWXWFA-USPCKWNRSA-N
XLogP	49.16
TPSA	856.82 Å²
H-Bond Donors	17
H-Bond Acceptors	37
Rotatable Bonds	114
Heavy Atoms	373
Complexity	—

Rule	Value
MW ≤ 500	5142.91
LogP ≤ 5	49.16
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions