(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide

C214H221Cl7FN21O33S7 — CID 159561665

IUPAC(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide
SMILESCOc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)nc1.N#CC1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cc(Cc3ccccc3)cs2)CC1.O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.O=C(NCCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1.O=C(NCc1cc(Cc2cccc3ccccc23)cs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.O=C(NCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.O=C(NCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(Cc2ccccc2Cl)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C30H30ClN3O4S.C29H31N3O4S.C27H28ClFN2O4S.C27H28ClN3O5.C27H30ClN3O4S.C26H28ClN3O4S.2C24H23ClN2O4S/c31-25-10-3-4-11-26(25)33-12-14-34(15-13-33)30(38)28(36)27(35)29(37)32-18-23-17-20(19-39-23)16-22-8-5-7-21-6-1-2-9-24(21)22;30-20-29(23-9-5-2-6-10-23)12-15-32(16-13-29)28(36)26(34)25(33)27(35)31-14-11-24-18-22(19-37-24)17-21-7-3-1-4-8-21;28-22-5-2-1-4-19(22)14-17-15-21(36-16-17)11-12-30-26(34)24(32)25(33)27(35)31-13-3-6-23(31)18-7-9-20(29)10-8-18;1-36-23-10-3-2-8-21(23)18-11-12-20(29-15-18)16-30-26(34)24(32)25(33)27(35)31-13-5-9-22(31)17-6-4-7-19(28)14-17;28-22-8-4-5-9-23(22)30-12-14-31(15-13-30)27(35)25(33)24(32)26(34)29-11-10-21-17-20(18-36-21)16-19-6-2-1-3-7-19;27-21-8-4-5-9-22(21)29-10-12-30(13-11-29)26(34)24(32)23(31)25(33)28-16-20-15-19(17-35-20)14-18-6-2-1-3-7-18;25-20-8-4-3-5-16(20)9-15-10-19(32-14-15)11-26-23(30)21(28)22(29)24(31)27-12-17-6-1-2-7-18(17)13-27;25-20-8-4-3-5-15(20)11-18-9-10-19(32-18)12-26-23(30)21(28)22(29)24(31)27-13-16-6-1-2-7-17(16)14-27/h1-11,17,19,27-28,35-36H,12-16,18H2,(H,32,37);1-10,18-19,25-26,33-34H,11-17H2,(H,31,35);1-2,4-5,7-10,15-16,23-25,32-33H,3,6,11-14H2,(H,30,34);2-4,6-8,10-12,14-15,22,24-25,32-33H,5,9,13,16H2,1H3,(H,30,34);1-9,17-18,24-25,32-33H,10-16H2,(H,29,34);1-9,15,17,23-24,31-32H,10-14,16H2,(H,28,33);1-8,10,14,21-22,28-29H,9,11-13H2,(H,26,30);1-10,21-22,28-29H,11-14H2,(H,26,30)/t27-,28-;25-,26-;23?,24-,25-;22-,24-,25-;24-,25-;23-,24-;2*21-,22-/m11111111/s1
InChIKeyMGRUSWARRRGJNV-IODIGCBOSA-N
MW4106.87 g/mol
LogP24.77
Rot. Bonds65

About (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide

(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide (PubChem CID 159561665) has the molecular formula C214H221Cl7FN21O33S7 and a molecular weight of 4106.87 g/mol. Its IUPAC name is (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide
PubChem CID159561665
Molecular FormulaC214H221Cl7FN21O33S7
Molecular Weight4106.87 g/mol
Exact Mass4100.21
IUPAC Name(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide
SMILESCOc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)nc1.N#CC1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cc(Cc3ccccc3)cs2)CC1.O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.O=C(NCCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1.O=C(NCc1cc(Cc2cccc3ccccc23)cs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.O=C(NCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.O=C(NCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(Cc2ccccc2Cl)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C30H30ClN3O4S.C29H31N3O4S.C27H28ClFN2O4S.C27H28ClN3O5.C27H30ClN3O4S.C26H28ClN3O4S.2C24H23ClN2O4S/c31-25-10-3-4-11-26(25)33-12-14-34(15-13-33)30(38)28(36)27(35)29(37)32-18-23-17-20(19-39-23)16-22-8-5-7-21-6-1-2-9-24(21)22;30-20-29(23-9-5-2-6-10-23)12-15-32(16-13-29)28(36)26(34)25(33)27(35)31-14-11-24-18-22(19-37-24)17-21-7-3-1-4-8-21;28-22-5-2-1-4-19(22)14-17-15-21(36-16-17)11-12-30-26(34)24(32)25(33)27(35)31-13-3-6-23(31)18-7-9-20(29)10-8-18;1-36-23-10-3-2-8-21(23)18-11-12-20(29-15-18)16-30-26(34)24(32)25(33)27(35)31-13-5-9-22(31)17-6-4-7-19(28)14-17;28-22-8-4-5-9-23(22)30-12-14-31(15-13-30)27(35)25(33)24(32)26(34)29-11-10-21-17-20(18-36-21)16-19-6-2-1-3-7-19;27-21-8-4-5-9-22(21)29-10-12-30(13-11-29)26(34)24(32)23(31)25(33)28-16-20-15-19(17-35-20)14-18-6-2-1-3-7-18;25-20-8-4-3-5-16(20)9-15-10-19(32-14-15)11-26-23(30)21(28)22(29)24(31)27-12-17-6-1-2-7-18(17)13-27;25-20-8-4-3-5-15(20)11-18-9-10-19(32-18)12-26-23(30)21(28)22(29)24(31)27-13-16-6-1-2-7-17(16)14-27/h1-11,17,19,27-28,35-36H,12-16,18H2,(H,32,37);1-10,18-19,25-26,33-34H,11-17H2,(H,31,35);1-2,4-5,7-10,15-16,23-25,32-33H,3,6,11-14H2,(H,30,34);2-4,6-8,10-12,14-15,22,24-25,32-33H,5,9,13,16H2,1H3,(H,30,34);1-9,17-18,24-25,32-33H,10-16H2,(H,29,34);1-9,15,17,23-24,31-32H,10-14,16H2,(H,28,33);1-8,10,14,21-22,28-29H,9,11-13H2,(H,26,30);1-10,21-22,28-29H,11-14H2,(H,26,30)/t27-,28-;25-,26-;23?,24-,25-;22-,24-,25-;24-,25-;23-,24-;2*21-,22-/m11111111/s1
InChIKeyMGRUSWARRRGJNV-IODIGCBOSA-N
XLogP24.77
TPSA774.59 Ų
H-Bond Donors24
H-Bond Acceptors45
Rotatable Bonds65
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004106.87
LogP ≤ 524.77
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1045

Analyze (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide (CID 159561665) is (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide is COc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)nc1.N#CC1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cc(Cc3ccccc3)cs2)CC1.O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.O=C(NCCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1.O=C(NCc1cc(Cc2cccc3ccccc23)cs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.O=C(NCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1.O=C(NCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(Cc2ccccc2Cl)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide?
The InChIKey is MGRUSWARRRGJNV-IODIGCBOSA-N. The full InChI is InChI=1S/C30H30ClN3O4S.C29H31N3O4S.C27H28ClFN2O4S.C27H28ClN3O5.C27H30ClN3O4S.C26H28ClN3O4S.2C24H23ClN2O4S/c31-25-10-3-4-11-26(25)33-12-14-34(15-13-33)30(38)28(36)27(35)29(37)32-18-23-17-20(19-39-23)16-22-8-5-7-21-6-1-2-9-24(21)22;30-20-29(23-9-5-2-6-10-23)12-15-32(16-13-29)28(36)26(34)25(33)27(35)31-14-11-24-18-22(19-37-24)17-21-7-3-1-4-8-21;28-22-5-2-1-4-19(22)14-17-15-21(36-16-17)11-12-30-26(34)24(32)25(33)27(35)31-13-3-6-23(31)18-7-9-20(29)10-8-18;1-36-23-10-3-2-8-21(23)18-11-12-20(29-15-18)16-30-26(34)24(32)25(33)27(35)31-13-5-9-22(31)17-6-4-7-19(28)14-17;28-22-8-4-5-9-23(22)30-12-14-31(15-13-30)27(35)25(33)24(32)26(34)29-11-10-21-17-20(18-36-21)16-19-6-2-1-3-7-19;27-21-8-4-5-9-22(21)29-10-12-30(13-11-29)26(34)24(32)23(31)25(33)28-16-20-15-19(17-35-20)14-18-6-2-1-3-7-18;25-20-8-4-3-5-16(20)9-15-10-19(32-14-15)11-26-23(30)21(28)22(29)24(31)27-12-17-6-1-2-7-18(17)13-27;25-20-8-4-3-5-15(20)11-18-9-10-19(32-18)12-26-23(30)21(28)22(29)24(31)27-13-16-6-1-2-7-17(16)14-27/h1-11,17,19,27-28,35-36H,12-16,18H2,(H,32,37);1-10,18-19,25-26,33-34H,11-17H2,(H,31,35);1-2,4-5,7-10,15-16,23-25,32-33H,3,6,11-14H2,(H,30,34);2-4,6-8,10-12,14-15,22,24-25,32-33H,5,9,13,16H2,1H3,(H,30,34);1-9,17-18,24-25,32-33H,10-16H2,(H,29,34);1-9,15,17,23-24,31-32H,10-14,16H2,(H,28,33);1-8,10,14,21-22,28-29H,9,11-13H2,(H,26,30);1-10,21-22,28-29H,11-14H2,(H,26,30)/t27-,28-;25-,26-;23?,24-,25-;22-,24-,25-;24-,25-;23-,24-;2*21-,22-/m11111111/s1.
What are the key properties of (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide?
(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide has a molecular weight of 4106.87 g/mol, XLogP of 24.77, 65 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-4-(4-cyano-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(4-benzylthiophen-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-N-[[4-(naphthalen-1-ylmethyl)thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 159561665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).