(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C174H296N20O28S2 — CID 159750706

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1C(C)CCCN1C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1N(C)CCSC1(C)C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](c2ccccc2)CCN1C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCC1)C(C)(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)[C@@H](c2ccccc2)SC1(C)C)C(C)(C)C
InChIInChI=1S/C30H47N3O4S.C28H43N3O4.C24H43N3O4.C24H42N2O4.C23H41N3O4S.C23H41N3O4.C22H39N3O4/c1-12-37-28(36)20(4)18-22(19(2)3)32(10)26(35)23(29(5,6)7)31-25(34)24-30(8,9)38-27(33(24)11)21-16-14-13-15-17-21;1-18(2)22(16-19(3)27(34)35)31(8)26(33)24(28(4,5)6)29-25(32)23-17-21(14-15-30(23)7)20-12-10-9-11-13-20;1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4;1-9-30-23(29)17(4)15-19(16(2)3)26(8)22(28)20(24(5,6)7)25-21(27)18-13-11-10-12-14-18;1-14(2)16(13-15(3)21(29)30)26(10)20(28)17(22(4,5)6)24-19(27)18-23(7,8)31-12-11-25(18)9;1-14(2)17(13-16(4)22(29)30)26(9)21(28)19(23(5,6)7)24-20(27)18-15(3)11-10-12-25(18)8;1-14(2)17(13-15(3)21(28)29)25(8)20(27)18(22(4,5)6)23-19(26)16-11-9-10-12-24(16)7/h13-19,22-24,27H,12H2,1-11H3,(H,31,34);9-13,16,18,21-24H,14-15,17H2,1-8H3,(H,29,32)(H,34,35);14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31);15-16,18-20H,9-14H2,1-8H3,(H,25,27);13-14,16-18H,11-12H2,1-10H3,(H,24,27)(H,29,30);13-15,17-19H,10-12H2,1-9H3,(H,24,27)(H,29,30);13-14,16-18H,9-12H2,1-8H3,(H,23,26)(H,28,29)/b20-18+;19-16+;17-14+;17-15+;15-13+;16-13+;15-13+/t22-,23-,24-,27-;21-,22-,23+,24-;18-,19-,20-;19-,20-;16-,17-,18?;15?,17-,18?,19-;16-,17-,18-/m1111111/s1
InChIKeyNDPOQMQOZOVXSD-XWDWLKLHSA-N
MW3180.53 g/mol
LogP24.46
Rot. Bonds54

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 159750706) has the molecular formula C174H296N20O28S2 and a molecular weight of 3180.53 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID159750706
Molecular FormulaC174H296N20O28S2
Molecular Weight3180.53 g/mol
Exact Mass3178.18
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1C(C)CCCN1C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1N(C)CCSC1(C)C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](c2ccccc2)CCN1C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCC1)C(C)(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)[C@@H](c2ccccc2)SC1(C)C)C(C)(C)C
InChIInChI=1S/C30H47N3O4S.C28H43N3O4.C24H43N3O4.C24H42N2O4.C23H41N3O4S.C23H41N3O4.C22H39N3O4/c1-12-37-28(36)20(4)18-22(19(2)3)32(10)26(35)23(29(5,6)7)31-25(34)24-30(8,9)38-27(33(24)11)21-16-14-13-15-17-21;1-18(2)22(16-19(3)27(34)35)31(8)26(33)24(28(4,5)6)29-25(32)23-17-21(14-15-30(23)7)20-12-10-9-11-13-20;1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4;1-9-30-23(29)17(4)15-19(16(2)3)26(8)22(28)20(24(5,6)7)25-21(27)18-13-11-10-12-14-18;1-14(2)16(13-15(3)21(29)30)26(10)20(28)17(22(4,5)6)24-19(27)18-23(7,8)31-12-11-25(18)9;1-14(2)17(13-16(4)22(29)30)26(9)21(28)19(23(5,6)7)24-20(27)18-15(3)11-10-12-25(18)8;1-14(2)17(13-15(3)21(28)29)25(8)20(27)18(22(4,5)6)23-19(26)16-11-9-10-12-24(16)7/h13-19,22-24,27H,12H2,1-11H3,(H,31,34);9-13,16,18,21-24H,14-15,17H2,1-8H3,(H,29,32)(H,34,35);14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31);15-16,18-20H,9-14H2,1-8H3,(H,25,27);13-14,16-18H,11-12H2,1-10H3,(H,24,27)(H,29,30);13-15,17-19H,10-12H2,1-9H3,(H,24,27)(H,29,30);13-14,16-18H,9-12H2,1-8H3,(H,23,26)(H,28,29)/b20-18+;19-16+;17-14+;17-15+;15-13+;16-13+;15-13+/t22-,23-,24-,27-;21-,22-,23+,24-;18-,19-,20-;19-,20-;16-,17-,18?;15?,17-,18?,19-;16-,17-,18-/m1111111/s1
InChIKeyNDPOQMQOZOVXSD-XWDWLKLHSA-N
XLogP24.46
TPSA604.41 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds54
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003180.53
LogP ≤ 524.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Analyze (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 147059592
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91440681
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 59234462
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90928807
(4S)-4-[[(2R)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91063707
ethyl (E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234418
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234472
benzene;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158852253
lithium;(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
CID 162265478
lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
CID 162265480
(E)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 66595903
(4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90752641

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 159750706) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1C(C)CCCN1C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1N(C)CCSC1(C)C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](c2ccccc2)CCN1C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCC1)C(C)(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)[C@@H](c2ccccc2)SC1(C)C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is NDPOQMQOZOVXSD-XWDWLKLHSA-N. The full InChI is InChI=1S/C30H47N3O4S.C28H43N3O4.C24H43N3O4.C24H42N2O4.C23H41N3O4S.C23H41N3O4.C22H39N3O4/c1-12-37-28(36)20(4)18-22(19(2)3)32(10)26(35)23(29(5,6)7)31-25(34)24-30(8,9)38-27(33(24)11)21-16-14-13-15-17-21;1-18(2)22(16-19(3)27(34)35)31(8)26(33)24(28(4,5)6)29-25(32)23-17-21(14-15-30(23)7)20-12-10-9-11-13-20;1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4;1-9-30-23(29)17(4)15-19(16(2)3)26(8)22(28)20(24(5,6)7)25-21(27)18-13-11-10-12-14-18;1-14(2)16(13-15(3)21(29)30)26(10)20(28)17(22(4,5)6)24-19(27)18-23(7,8)31-12-11-25(18)9;1-14(2)17(13-16(4)22(29)30)26(9)21(28)19(23(5,6)7)24-20(27)18-15(3)11-10-12-25(18)8;1-14(2)17(13-15(3)21(28)29)25(8)20(27)18(22(4,5)6)23-19(26)16-11-9-10-12-24(16)7/h13-19,22-24,27H,12H2,1-11H3,(H,31,34);9-13,16,18,21-24H,14-15,17H2,1-8H3,(H,29,32)(H,34,35);14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31);15-16,18-20H,9-14H2,1-8H3,(H,25,27);13-14,16-18H,11-12H2,1-10H3,(H,24,27)(H,29,30);13-15,17-19H,10-12H2,1-9H3,(H,24,27)(H,29,30);13-14,16-18H,9-12H2,1-8H3,(H,23,26)(H,28,29)/b20-18+;19-16+;17-14+;17-15+;15-13+;16-13+;15-13+/t22-,23-,24-,27-;21-,22-,23+,24-;18-,19-,20-;19-,20-;16-,17-,18?;15?,17-,18?,19-;16-,17-,18-/m1111111/s1.
What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 3180.53 g/mol, XLogP of 24.46, 54 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[(1,3-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,4-trimethylthiomorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 159750706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).