(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid

C198H250N18O36S12 — CID 158313513

IUPAC(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid
SMILESCC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCCCC2=NCCCC2)cc1)C(=O)O.CC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCCCc2ccccn2)cc1)C(=O)O.CC1SC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCCCC3=NCCCC3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.CC1SC[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCCCC3=NCCCC3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.CCC1SC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCCCC3=NCCCC3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C35H47N3O6S2.C34H45N3O6S2.C33H43N3O6S2.C33H39N3O6S2.C32H41N3O6S2.C31H35N3O6S2/c1-4-31-38(46(43,44)29-16-9-6-10-17-29)32(35(2,3)45-31)33(40)37-30(34(41)42)24-26-20-18-25(19-21-26)23-28(39)15-8-5-7-13-27-14-11-12-22-36-27;1-24-37(45(42,43)29-15-8-5-9-16-29)31(34(2,3)44-24)32(39)36-30(33(40)41)23-26-19-17-25(18-20-26)22-28(38)14-7-4-6-12-27-13-10-11-21-35-27;2*1-33(2)30(36(23-43-33)44(41,42)28-14-7-4-8-15-28)31(38)35-29(32(39)40)22-25-18-16-24(17-19-25)21-27(37)13-6-3-5-11-26-12-9-10-20-34-26;1-23-35(43(40,41)28-13-6-3-7-14-28)30(22-42-23)31(37)34-29(32(38)39)21-25-17-15-24(16-18-25)20-27(36)12-5-2-4-10-26-11-8-9-19-33-26;35-26(11-4-1-3-9-25-10-7-8-18-32-25)19-23-14-16-24(17-15-23)20-28(31(37)38)33-30(36)29-21-41-22-34(29)42(39,40)27-12-5-2-6-13-27/h6,9-10,16-21,30-32H,4-5,7-8,11-15,22-24H2,1-3H3,(H,37,40)(H,41,42);5,8-9,15-20,24,30-31H,4,6-7,10-14,21-23H2,1-3H3,(H,36,39)(H,40,41);4,7-8,14-19,29-30H,3,5-6,9-13,20-23H2,1-2H3,(H,35,38)(H,39,40);4,7-10,12,14-20,29-30H,3,5-6,11,13,21-23H2,1-2H3,(H,35,38)(H,39,40);3,6-7,13-18,23,29-30H,2,4-5,8-12,19-22H2,1H3,(H,34,37)(H,38,39);2,5-8,10,12-18,28-29H,1,3-4,9,11,19-22H2,(H,33,36)(H,37,38)/t30-,31?,32+;24?,30-,31+;2*29-,30+;23?,29-,30-;28-,29-/m000000/s1
InChIKeyGNYWGEDSVHYINO-QTVXMOAUSA-N
MW3843.07 g/mol
LogP29.41
Rot. Bonds91

About (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid

(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid (PubChem CID 158313513) has the molecular formula C198H250N18O36S12 and a molecular weight of 3843.07 g/mol. Its IUPAC name is (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid
PubChem CID158313513
Molecular FormulaC198H250N18O36S12
Molecular Weight3843.07 g/mol
Exact Mass3839.49
IUPAC Name(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid
SMILESCC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCCCC2=NCCCC2)cc1)C(=O)O.CC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCCCc2ccccn2)cc1)C(=O)O.CC1SC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCCCC3=NCCCC3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.CC1SC[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCCCC3=NCCCC3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.CCC1SC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCCCC3=NCCCC3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C35H47N3O6S2.C34H45N3O6S2.C33H43N3O6S2.C33H39N3O6S2.C32H41N3O6S2.C31H35N3O6S2/c1-4-31-38(46(43,44)29-16-9-6-10-17-29)32(35(2,3)45-31)33(40)37-30(34(41)42)24-26-20-18-25(19-21-26)23-28(39)15-8-5-7-13-27-14-11-12-22-36-27;1-24-37(45(42,43)29-15-8-5-9-16-29)31(34(2,3)44-24)32(39)36-30(33(40)41)23-26-19-17-25(18-20-26)22-28(38)14-7-4-6-12-27-13-10-11-21-35-27;2*1-33(2)30(36(23-43-33)44(41,42)28-14-7-4-8-15-28)31(38)35-29(32(39)40)22-25-18-16-24(17-19-25)21-27(37)13-6-3-5-11-26-12-9-10-20-34-26;1-23-35(43(40,41)28-13-6-3-7-14-28)30(22-42-23)31(37)34-29(32(38)39)21-25-17-15-24(16-18-25)20-27(36)12-5-2-4-10-26-11-8-9-19-33-26;35-26(11-4-1-3-9-25-10-7-8-18-32-25)19-23-14-16-24(17-15-23)20-28(31(37)38)33-30(36)29-21-41-22-34(29)42(39,40)27-12-5-2-6-13-27/h6,9-10,16-21,30-32H,4-5,7-8,11-15,22-24H2,1-3H3,(H,37,40)(H,41,42);5,8-9,15-20,24,30-31H,4,6-7,10-14,21-23H2,1-3H3,(H,36,39)(H,40,41);4,7-8,14-19,29-30H,3,5-6,9-13,20-23H2,1-2H3,(H,35,38)(H,39,40);4,7-10,12,14-20,29-30H,3,5-6,11,13,21-23H2,1-2H3,(H,35,38)(H,39,40);3,6-7,13-18,23,29-30H,2,4-5,8-12,19-22H2,1H3,(H,34,37)(H,38,39);2,5-8,10,12-18,28-29H,1,3-4,9,11,19-22H2,(H,33,36)(H,37,38)/t30-,31?,32+;24?,30-,31+;2*29-,30+;23?,29-,30-;28-,29-/m000000/s1
InChIKeyGNYWGEDSVHYINO-QTVXMOAUSA-N
XLogP29.41
TPSA800.32 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds91
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003843.07
LogP ≤ 529.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Analyze (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid (CID 158313513) is (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid is CC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCCCC2=NCCCC2)cc1)C(=O)O.CC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCCCc2ccccn2)cc1)C(=O)O.CC1SC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCCCC3=NCCCC3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.CC1SC[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCCCC3=NCCCC3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.CCC1SC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(CC(=O)CCCCCC3=NCCCC3)cc2)C(=O)O)N1S(=O)(=O)c1ccccc1.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid?
The InChIKey is GNYWGEDSVHYINO-QTVXMOAUSA-N. The full InChI is InChI=1S/C35H47N3O6S2.C34H45N3O6S2.C33H43N3O6S2.C33H39N3O6S2.C32H41N3O6S2.C31H35N3O6S2/c1-4-31-38(46(43,44)29-16-9-6-10-17-29)32(35(2,3)45-31)33(40)37-30(34(41)42)24-26-20-18-25(19-21-26)23-28(39)15-8-5-7-13-27-14-11-12-22-36-27;1-24-37(45(42,43)29-15-8-5-9-16-29)31(34(2,3)44-24)32(39)36-30(33(40)41)23-26-19-17-25(18-20-26)22-28(38)14-7-4-6-12-27-13-10-11-21-35-27;2*1-33(2)30(36(23-43-33)44(41,42)28-14-7-4-8-15-28)31(38)35-29(32(39)40)22-25-18-16-24(17-19-25)21-27(37)13-6-3-5-11-26-12-9-10-20-34-26;1-23-35(43(40,41)28-13-6-3-7-14-28)30(22-42-23)31(37)34-29(32(38)39)21-25-17-15-24(16-18-25)20-27(36)12-5-2-4-10-26-11-8-9-19-33-26;35-26(11-4-1-3-9-25-10-7-8-18-32-25)19-23-14-16-24(17-15-23)20-28(31(37)38)33-30(36)29-21-41-22-34(29)42(39,40)27-12-5-2-6-13-27/h6,9-10,16-21,30-32H,4-5,7-8,11-15,22-24H2,1-3H3,(H,37,40)(H,41,42);5,8-9,15-20,24,30-31H,4,6-7,10-14,21-23H2,1-3H3,(H,36,39)(H,40,41);4,7-8,14-19,29-30H,3,5-6,9-13,20-23H2,1-2H3,(H,35,38)(H,39,40);4,7-10,12,14-20,29-30H,3,5-6,11,13,21-23H2,1-2H3,(H,35,38)(H,39,40);3,6-7,13-18,23,29-30H,2,4-5,8-12,19-22H2,1H3,(H,34,37)(H,38,39);2,5-8,10,12-18,28-29H,1,3-4,9,11,19-22H2,(H,33,36)(H,37,38)/t30-,31?,32+;24?,30-,31+;2*29-,30+;23?,29-,30-;28-,29-/m000000/s1.
What are the key properties of (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid?
(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid has a molecular weight of 3843.07 g/mol, XLogP of 29.41, 91 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[[(4R)-3-(benzenesulfonyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid is sourced from PubChem (CID 158313513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).