[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate

C183H275N23O27S5 — CID 159638091

IUPAC[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate
SMILESCC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC2CCc3ccccc3C2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCN2CCCCC2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCn2cccn2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](C)C(=O)OC)cs1)C(C)C
InChIInChI=1S/C41H56N4O5S.C39H58N4O7S.C37H54N4O5S.C34H57N5O5S.C32H50N6O5S/c1-9-28(4)33(24-37(47)41(6)21-13-23-44(41)7)40(49)45(8)35(27(2)3)25-36(50-29(5)46)39-43-34(26-51-39)38(48)42-22-20-30-16-18-32(19-17-30)31-14-11-10-12-15-31;1-11-25(4)29(21-34(45)39(7)18-15-19-42(39)8)37(47)43(9)32(24(2)3)22-33(50-27(6)44)36-41-31(23-51-36)35(46)40-30(26(5)38(48)49-10)20-28-16-13-12-14-17-28;1-9-24(4)29(20-33(43)37(6)17-12-18-40(37)7)36(45)41(8)31(23(2)3)21-32(46-25(5)42)35-39-30(22-47-35)34(44)38-28-16-15-26-13-10-11-14-27(26)19-28;1-9-24(4)26(20-30(41)34(6)14-13-16-37(34)7)33(43)38(8)28(23(2)3)21-29(44-25(5)40)32-36-27(22-45-32)31(42)35-15-19-39-17-11-10-12-18-39;1-9-22(4)24(18-28(40)32(6)12-10-15-36(32)7)31(42)37(8)26(21(2)3)19-27(43-23(5)39)30-35-25(20-44-30)29(41)33-14-17-38-16-11-13-34-38/h10-12,14-19,26-28,33,35-36H,9,13,20-25H2,1-8H3,(H,42,48);12-14,16-17,23-26,29-30,32-33H,11,15,18-22H2,1-10H3,(H,40,46);10-11,13-14,22-24,28-29,31-32H,9,12,15-21H2,1-8H3,(H,38,44);22-24,26,28-29H,9-21H2,1-8H3,(H,35,42);11,13,16,20-22,24,26-27H,9-10,12,14-15,17-19H2,1-8H3,(H,33,41)/t28-,33-,35+,36+,41+;25-,26+,29-,30-,32+,33+,39+;24-,28?,29-,31+,32+,37+;24-,26-,28+,29+,34+;22-,24-,26+,27+,32+/m00000/s1
InChIKeyMPZNHCITRRZYBS-WLSNNWNOSA-N
MW3389.68 g/mol
LogP28.55
Rot. Bonds81

About [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate

[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate (PubChem CID 159638091) has the molecular formula C183H275N23O27S5 and a molecular weight of 3389.68 g/mol. Its IUPAC name is [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Name[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate
PubChem CID159638091
Molecular FormulaC183H275N23O27S5
Molecular Weight3389.68 g/mol
Exact Mass3386.95
IUPAC Name[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate
SMILESCC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC2CCc3ccccc3C2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCN2CCCCC2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCn2cccn2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](C)C(=O)OC)cs1)C(C)C
InChIInChI=1S/C41H56N4O5S.C39H58N4O7S.C37H54N4O5S.C34H57N5O5S.C32H50N6O5S/c1-9-28(4)33(24-37(47)41(6)21-13-23-44(41)7)40(49)45(8)35(27(2)3)25-36(50-29(5)46)39-43-34(26-51-39)38(48)42-22-20-30-16-18-32(19-17-30)31-14-11-10-12-15-31;1-11-25(4)29(21-34(45)39(7)18-15-19-42(39)8)37(47)43(9)32(24(2)3)22-33(50-27(6)44)36-41-31(23-51-36)35(46)40-30(26(5)38(48)49-10)20-28-16-13-12-14-17-28;1-9-24(4)29(20-33(43)37(6)17-12-18-40(37)7)36(45)41(8)31(23(2)3)21-32(46-25(5)42)35-39-30(22-47-35)34(44)38-28-16-15-26-13-10-11-14-27(26)19-28;1-9-24(4)26(20-30(41)34(6)14-13-16-37(34)7)33(43)38(8)28(23(2)3)21-29(44-25(5)40)32-36-27(22-45-32)31(42)35-15-19-39-17-11-10-12-18-39;1-9-22(4)24(18-28(40)32(6)12-10-15-36(32)7)31(42)37(8)26(21(2)3)19-27(43-23(5)39)30-35-25(20-44-30)29(41)33-14-17-38-16-11-13-34-38/h10-12,14-19,26-28,33,35-36H,9,13,20-25H2,1-8H3,(H,42,48);12-14,16-17,23-26,29-30,32-33H,11,15,18-22H2,1-10H3,(H,40,46);10-11,13-14,22-24,28-29,31-32H,9,12,15-21H2,1-8H3,(H,38,44);22-24,26,28-29H,9-21H2,1-8H3,(H,35,42);11,13,16,20-22,24,26-27H,9-10,12,14-15,17-19H2,1-8H3,(H,33,41)/t28-,33-,35+,36+,41+;25-,26+,29-,30-,32+,33+,39+;24-,28?,29-,31+,32+,37+;24-,26-,28+,29+,34+;22-,24-,26+,27+,32+/m00000/s1
InChIKeyMPZNHCITRRZYBS-WLSNNWNOSA-N
XLogP28.55
TPSA591.91 Ų
H-Bond Donors5
H-Bond Acceptors45
Rotatable Bonds81
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003389.68
LogP ≤ 528.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1045

Analyze [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-[4-[[(2R,4S)-5-hydrazinyl-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 155014310
(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
[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
(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
(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 159676759
2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 158191546
2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 130343000
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158689019
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
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-1-[4-[[(2S)-1-(methanesulfonamido)-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-1-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
CID 159676756
[(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 58122492
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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate?
The IUPAC name of [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate (CID 159638091) is [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate.
What is the SMILES notation for [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate?
The canonical SMILES for [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate is CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC2CCc3ccccc3C2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCN2CCCCC2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCn2cccn2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](C)C(=O)OC)cs1)C(C)C.
What is the InChIKey of [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate?
The InChIKey is MPZNHCITRRZYBS-WLSNNWNOSA-N. The full InChI is InChI=1S/C41H56N4O5S.C39H58N4O7S.C37H54N4O5S.C34H57N5O5S.C32H50N6O5S/c1-9-28(4)33(24-37(47)41(6)21-13-23-44(41)7)40(49)45(8)35(27(2)3)25-36(50-29(5)46)39-43-34(26-51-39)38(48)42-22-20-30-16-18-32(19-17-30)31-14-11-10-12-15-31;1-11-25(4)29(21-34(45)39(7)18-15-19-42(39)8)37(47)43(9)32(24(2)3)22-33(50-27(6)44)36-41-31(23-51-36)35(46)40-30(26(5)38(48)49-10)20-28-16-13-12-14-17-28;1-9-24(4)29(20-33(43)37(6)17-12-18-40(37)7)36(45)41(8)31(23(2)3)21-32(46-25(5)42)35-39-30(22-47-35)34(44)38-28-16-15-26-13-10-11-14-27(26)19-28;1-9-24(4)26(20-30(41)34(6)14-13-16-37(34)7)33(43)38(8)28(23(2)3)21-29(44-25(5)40)32-36-27(22-45-32)31(42)35-15-19-39-17-11-10-12-18-39;1-9-22(4)24(18-28(40)32(6)12-10-15-36(32)7)31(42)37(8)26(21(2)3)19-27(43-23(5)39)30-35-25(20-44-30)29(41)33-14-17-38-16-11-13-34-38/h10-12,14-19,26-28,33,35-36H,9,13,20-25H2,1-8H3,(H,42,48);12-14,16-17,23-26,29-30,32-33H,11,15,18-22H2,1-10H3,(H,40,46);10-11,13-14,22-24,28-29,31-32H,9,12,15-21H2,1-8H3,(H,38,44);22-24,26,28-29H,9-21H2,1-8H3,(H,35,42);11,13,16,20-22,24,26-27H,9-10,12,14-15,17-19H2,1-8H3,(H,33,41)/t28-,33-,35+,36+,41+;25-,26+,29-,30-,32+,33+,39+;24-,28?,29-,31+,32+,37+;24-,26-,28+,29+,34+;22-,24-,26+,27+,32+/m00000/s1.
What are the key properties of [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate?
[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate has a molecular weight of 3389.68 g/mol, XLogP of 28.55, 81 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate is sourced from PubChem (CID 159638091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).