(2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid

C166H252N22O26S4 — CID 159501296

IUPAC(2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid
SMILESCCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.CCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccccc2N)CC(C)C)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(=O)Nc1ccccc1)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(N)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C44H62N6O7S.C42H65N5O7S.C41H66N6O5S.C39H59N5O7S/c1-8-28(4)34(24-38(51)36-16-12-13-21-49(36)6)42(53)50(7)37(27(2)3)25-39(57-44(56)47-32-14-10-9-11-15-32)41-48-35(26-58-41)40(52)46-33(22-29(5)43(54)55)23-30-17-19-31(45)20-18-30;1-10-19-47(40(50)32(28(6)11-2)23-36(48)34-14-12-13-20-46(34)9)35(26(3)4)24-37(54-42(53)43-8)39-45-33(25-55-39)38(49)44-31(21-29(7)41(51)52)22-30-17-15-27(5)16-18-30;1-10-19-47(40(50)31(28(7)11-2)23-36(48)34-18-14-15-20-46(34)9)35(27(5)6)24-37(52-41(51)43-8)39-45-33(25-53-39)38(49)44-30(21-26(3)4)22-29-16-12-13-17-32(29)42;1-9-25(5)29(20-33(45)31-12-10-11-17-43(31)7)37(47)44(8)32(23(2)3)21-34(51-39(40)50)36-42-30(22-52-36)35(46)41-28(18-26(6)38(48)49)19-27-15-13-24(4)14-16-27/h9-11,14-15,17-20,26-29,33-34,36-37,39H,8,12-13,16,21-25,45H2,1-7H3,(H,46,52)(H,47,56)(H,54,55);15-18,25-26,28-29,31-32,34-35,37H,10-14,19-24H2,1-9H3,(H,43,53)(H,44,49)(H,51,52);12-13,16-17,25-28,30-31,34-35,37H,10-11,14-15,18-24,42H2,1-9H3,(H,43,51)(H,44,49);13-16,22-23,25-26,28-29,31-32,34H,9-12,17-21H2,1-8H3,(H2,40,50)(H,41,46)(H,48,49)/t28-,29-,33+,34-,36+,37+,39+;28-,29-,31+,32-,34+,35+,37+;28-,30+,31-,34+,35+,37+;25-,26-,28+,29-,31+,32+,34+/m0000/s1
InChIKeyLZKKWKHTEZKMGF-OQYMTFPYSA-N
MW3100.24 g/mol
LogP27.79
Rot. Bonds80

About (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid

(2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid (PubChem CID 159501296) has the molecular formula C166H252N22O26S4 and a molecular weight of 3100.24 g/mol. Its IUPAC name is (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid
PubChem CID159501296
Molecular FormulaC166H252N22O26S4
Molecular Weight3100.24 g/mol
Exact Mass3097.80
IUPAC Name(2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid
SMILESCCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.CCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccccc2N)CC(C)C)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(=O)Nc1ccccc1)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(N)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C44H62N6O7S.C42H65N5O7S.C41H66N6O5S.C39H59N5O7S/c1-8-28(4)34(24-38(51)36-16-12-13-21-49(36)6)42(53)50(7)37(27(2)3)25-39(57-44(56)47-32-14-10-9-11-15-32)41-48-35(26-58-41)40(52)46-33(22-29(5)43(54)55)23-30-17-19-31(45)20-18-30;1-10-19-47(40(50)32(28(6)11-2)23-36(48)34-14-12-13-20-46(34)9)35(26(3)4)24-37(54-42(53)43-8)39-45-33(25-55-39)38(49)44-31(21-29(7)41(51)52)22-30-17-15-27(5)16-18-30;1-10-19-47(40(50)31(28(7)11-2)23-36(48)34-18-14-15-20-46(34)9)35(27(5)6)24-37(52-41(51)43-8)39-45-33(25-53-39)38(49)44-30(21-26(3)4)22-29-16-12-13-17-32(29)42;1-9-25(5)29(20-33(45)31-12-10-11-17-43(31)7)37(47)44(8)32(23(2)3)21-34(51-39(40)50)36-42-30(22-52-36)35(46)41-28(18-26(6)38(48)49)19-27-15-13-24(4)14-16-27/h9-11,14-15,17-20,26-29,33-34,36-37,39H,8,12-13,16,21-25,45H2,1-7H3,(H,46,52)(H,47,56)(H,54,55);15-18,25-26,28-29,31-32,34-35,37H,10-14,19-24H2,1-9H3,(H,43,53)(H,44,49)(H,51,52);12-13,16-17,25-28,30-31,34-35,37H,10-11,14-15,18-24,42H2,1-9H3,(H,43,51)(H,44,49);13-16,22-23,25-26,28-29,31-32,34H,9-12,17-21H2,1-8H3,(H2,40,50)(H,41,46)(H,48,49)/t28-,29-,33+,34-,36+,37+,39+;28-,29-,31+,32-,34+,35+,37+;28-,30+,31-,34+,35+,37+;25-,26-,28+,29-,31+,32+,34+/m0000/s1
InChIKeyLZKKWKHTEZKMGF-OQYMTFPYSA-N
XLogP27.79
TPSA661.69 Ų
H-Bond Donors13
H-Bond Acceptors37
Rotatable Bonds80
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003100.24
LogP ≤ 527.79
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1037

Analyze (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid with MolForge

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Related Compounds

(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid
CID 159501298
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 158927688
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097
4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
CID 58391113
ethyl (4R)-4-[[2-[(1R,3R)-3-[2-(4-aminophenyl)ethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 90338297
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
CID 58391142
4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 58391185
(2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 157489042
methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 157175376
(2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 58391172
methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 58391082

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid?
The IUPAC name of (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid (CID 159501296) is (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid.
What is the SMILES notation for (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid?
The canonical SMILES for (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid is CCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.CCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccccc2N)CC(C)C)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(=O)Nc1ccccc1)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(N)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid?
The InChIKey is LZKKWKHTEZKMGF-OQYMTFPYSA-N. The full InChI is InChI=1S/C44H62N6O7S.C42H65N5O7S.C41H66N6O5S.C39H59N5O7S/c1-8-28(4)34(24-38(51)36-16-12-13-21-49(36)6)42(53)50(7)37(27(2)3)25-39(57-44(56)47-32-14-10-9-11-15-32)41-48-35(26-58-41)40(52)46-33(22-29(5)43(54)55)23-30-17-19-31(45)20-18-30;1-10-19-47(40(50)32(28(6)11-2)23-36(48)34-14-12-13-20-46(34)9)35(26(3)4)24-37(54-42(53)43-8)39-45-33(25-55-39)38(49)44-31(21-29(7)41(51)52)22-30-17-15-27(5)16-18-30;1-10-19-47(40(50)31(28(7)11-2)23-36(48)34-18-14-15-20-46(34)9)35(27(5)6)24-37(52-41(51)43-8)39-45-33(25-53-39)38(49)44-30(21-26(3)4)22-29-16-12-13-17-32(29)42;1-9-25(5)29(20-33(45)31-12-10-11-17-43(31)7)37(47)44(8)32(23(2)3)21-34(51-39(40)50)36-42-30(22-52-36)35(46)41-28(18-26(6)38(48)49)19-27-15-13-24(4)14-16-27/h9-11,14-15,17-20,26-29,33-34,36-37,39H,8,12-13,16,21-25,45H2,1-7H3,(H,46,52)(H,47,56)(H,54,55);15-18,25-26,28-29,31-32,34-35,37H,10-14,19-24H2,1-9H3,(H,43,53)(H,44,49)(H,51,52);12-13,16-17,25-28,30-31,34-35,37H,10-11,14-15,18-24,42H2,1-9H3,(H,43,51)(H,44,49);13-16,22-23,25-26,28-29,31-32,34H,9-12,17-21H2,1-8H3,(H2,40,50)(H,41,46)(H,48,49)/t28-,29-,33+,34-,36+,37+,39+;28-,29-,31+,32-,34+,35+,37+;28-,30+,31-,34+,35+,37+;25-,26-,28+,29-,31+,32+,34+/m0000/s1.
What are the key properties of (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid?
(2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid has a molecular weight of 3100.24 g/mol, XLogP of 27.79, 80 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-(4-aminophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-1-(phenylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;[(1R,3R)-1-[4-[[(2R)-1-(2-aminophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl] N-methylcarbamate;(2S,4R)-4-[[2-[(1R,3R)-1-carbamoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 159501296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).