(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate

C165H249N23O54S2Si2 — CID 157476307

IUPAC(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate
SMILESCCC(=O)NCCC(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)CC(=O)O)c1.CCC(=O)NCCC(=O)Nc1cccc(CO[C@H](C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)c1.CCCC(=O)Nc1cccc(CO[C@H](C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)c1.CCCC(=O)Nc1cccc(CO[C@H](C(=O)OC)[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.COC(=O)[C@@H](OCc1cccc(NC(=O)CCN)c1)[C@H](N)CC(=O)O.COC(=O)[C@H](OCc1cccc(NC(=O)CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1)C(=O)O
InChIInChI=1S/C30H43N5O10S.C29H49N3O8Si.C27H46N2O7Si.C24H33N5O8S.C21H30N2O8.C18H25N3O7.C16H23N3O6/c1-30(2,3)45-29(42)35-24(26(38)39)25(27(40)43-4)44-15-17-8-7-9-18(14-17)32-22(37)12-13-31-21(36)11-6-5-10-20-23-19(16-46-20)33-28(41)34-23;1-11-23(33)30-16-15-24(34)31-21-14-12-13-20(17-21)18-38-25(26(35)37-8)22(32-27(36)40-28(2,3)4)19-39-41(9,10)29(5,6)7;1-11-13-22(30)28-20-15-12-14-19(16-20)17-34-23(24(31)33-8)21(29-25(32)36-26(2,3)4)18-35-37(9,10)27(5,6)7;25-19(22(32)33)21(23(34)35)37-11-13-4-3-5-14(10-13)27-18(31)8-9-26-17(30)7-2-1-6-16-20-15(12-38-16)28-24(36)29-20;1-6-8-15(24)22-14-10-7-9-13(11-14)12-30-17(19(27)29-5)16(18(25)26)23-20(28)31-21(2,3)4;1-2-14(22)20-7-6-15(23)21-12-5-3-4-11(8-12)10-28-17(18(26)27)13(19)9-16(24)25;1-24-16(23)15(12(18)8-14(21)22)25-9-10-3-2-4-11(7-10)19-13(20)5-6-17/h7-9,14,19-20,23-25H,5-6,10-13,15-16H2,1-4H3,(H,31,36)(H,32,37)(H,35,42)(H,38,39)(H2,33,34,41);12-14,17,22,25H,11,15-16,18-19H2,1-10H3,(H,30,33)(H,31,34)(H,32,36);12,14-16,21,23H,11,13,17-18H2,1-10H3,(H,28,30)(H,29,32);3-5,10,15-16,19-21H,1-2,6-9,11-12,25H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35)(H2,28,29,36);7,9-11,16-17H,6,8,12H2,1-5H3,(H,22,24)(H,23,28)(H,25,26);3-5,8,13,17H,2,6-7,9-10,19H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27);2-4,7,12,15H,5-6,8-9,17-18H2,1H3,(H,19,20)(H,21,22)/t19-,20-,23-,24-,25+;22-,25+;21-,23+;15-,16-,19-,20-,21-;16-,17-;13-,17+;12-,15+/m0110011/s1
InChIKeyBVQAJWZKFFFNQA-JZUYVGBHSA-N
MW3539.22 g/mol
LogP14.65
Rot. Bonds89

About (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate

(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate (PubChem CID 157476307) has the molecular formula C165H249N23O54S2Si2 and a molecular weight of 3539.22 g/mol. Its IUPAC name is (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate.

Molecular Properties

Compound Name(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate
PubChem CID157476307
Molecular FormulaC165H249N23O54S2Si2
Molecular Weight3539.22 g/mol
Exact Mass3536.64
IUPAC Name(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate
SMILESCCC(=O)NCCC(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)CC(=O)O)c1.CCC(=O)NCCC(=O)Nc1cccc(CO[C@H](C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)c1.CCCC(=O)Nc1cccc(CO[C@H](C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)c1.CCCC(=O)Nc1cccc(CO[C@H](C(=O)OC)[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.COC(=O)[C@@H](OCc1cccc(NC(=O)CCN)c1)[C@H](N)CC(=O)O.COC(=O)[C@H](OCc1cccc(NC(=O)CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1)C(=O)O
InChIInChI=1S/C30H43N5O10S.C29H49N3O8Si.C27H46N2O7Si.C24H33N5O8S.C21H30N2O8.C18H25N3O7.C16H23N3O6/c1-30(2,3)45-29(42)35-24(26(38)39)25(27(40)43-4)44-15-17-8-7-9-18(14-17)32-22(37)12-13-31-21(36)11-6-5-10-20-23-19(16-46-20)33-28(41)34-23;1-11-23(33)30-16-15-24(34)31-21-14-12-13-20(17-21)18-38-25(26(35)37-8)22(32-27(36)40-28(2,3)4)19-39-41(9,10)29(5,6)7;1-11-13-22(30)28-20-15-12-14-19(16-20)17-34-23(24(31)33-8)21(29-25(32)36-26(2,3)4)18-35-37(9,10)27(5,6)7;25-19(22(32)33)21(23(34)35)37-11-13-4-3-5-14(10-13)27-18(31)8-9-26-17(30)7-2-1-6-16-20-15(12-38-16)28-24(36)29-20;1-6-8-15(24)22-14-10-7-9-13(11-14)12-30-17(19(27)29-5)16(18(25)26)23-20(28)31-21(2,3)4;1-2-14(22)20-7-6-15(23)21-12-5-3-4-11(8-12)10-28-17(18(26)27)13(19)9-16(24)25;1-24-16(23)15(12(18)8-14(21)22)25-9-10-3-2-4-11(7-10)19-13(20)5-6-17/h7-9,14,19-20,23-25H,5-6,10-13,15-16H2,1-4H3,(H,31,36)(H,32,37)(H,35,42)(H,38,39)(H2,33,34,41);12-14,17,22,25H,11,15-16,18-19H2,1-10H3,(H,30,33)(H,31,34)(H,32,36);12,14-16,21,23H,11,13,17-18H2,1-10H3,(H,28,30)(H,29,32);3-5,10,15-16,19-21H,1-2,6-9,11-12,25H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35)(H2,28,29,36);7,9-11,16-17H,6,8,12H2,1-5H3,(H,22,24)(H,23,28)(H,25,26);3-5,8,13,17H,2,6-7,9-10,19H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27);2-4,7,12,15H,5-6,8-9,17-18H2,1H3,(H,19,20)(H,21,22)/t19-,20-,23-,24-,25+;22-,25+;21-,23+;15-,16-,19-,20-,21-;16-,17-;13-,17+;12-,15+/m0110011/s1
InChIKeyBVQAJWZKFFFNQA-JZUYVGBHSA-N
XLogP14.65
TPSA1135.43 Ų
H-Bond Donors30
H-Bond Acceptors53
Rotatable Bonds89
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003539.22
LogP ≤ 514.65
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1053

Analyze (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate with MolForge

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Related Compounds

(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 90944441
(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid
CID 58913181
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid
CID 119219530
methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate
CID 10300524
tert-butyl N-[(2S)-1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 54238794
4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide
CID 155244189
tert-butyl N-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 58747046
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 56647427
tert-butyl N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 10600603

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate?
The IUPAC name of (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate (CID 157476307) is (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate.
What is the SMILES notation for (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate?
The canonical SMILES for (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate is CCC(=O)NCCC(=O)Nc1cccc(CO[C@H](C(=O)O)[C@H](N)CC(=O)O)c1.CCC(=O)NCCC(=O)Nc1cccc(CO[C@H](C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)c1.CCCC(=O)Nc1cccc(CO[C@H](C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)c1.CCCC(=O)Nc1cccc(CO[C@H](C(=O)OC)[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.COC(=O)[C@@H](OCc1cccc(NC(=O)CCN)c1)[C@H](N)CC(=O)O.COC(=O)[C@H](OCc1cccc(NC(=O)CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate?
The InChIKey is BVQAJWZKFFFNQA-JZUYVGBHSA-N. The full InChI is InChI=1S/C30H43N5O10S.C29H49N3O8Si.C27H46N2O7Si.C24H33N5O8S.C21H30N2O8.C18H25N3O7.C16H23N3O6/c1-30(2,3)45-29(42)35-24(26(38)39)25(27(40)43-4)44-15-17-8-7-9-18(14-17)32-22(37)12-13-31-21(36)11-6-5-10-20-23-19(16-46-20)33-28(41)34-23;1-11-23(33)30-16-15-24(34)31-21-14-12-13-20(17-21)18-38-25(26(35)37-8)22(32-27(36)40-28(2,3)4)19-39-41(9,10)29(5,6)7;1-11-13-22(30)28-20-15-12-14-19(16-20)17-34-23(24(31)33-8)21(29-25(32)36-26(2,3)4)18-35-37(9,10)27(5,6)7;25-19(22(32)33)21(23(34)35)37-11-13-4-3-5-14(10-13)27-18(31)8-9-26-17(30)7-2-1-6-16-20-15(12-38-16)28-24(36)29-20;1-6-8-15(24)22-14-10-7-9-13(11-14)12-30-17(19(27)29-5)16(18(25)26)23-20(28)31-21(2,3)4;1-2-14(22)20-7-6-15(23)21-12-5-3-4-11(8-12)10-28-17(18(26)27)13(19)9-16(24)25;1-24-16(23)15(12(18)8-14(21)22)25-9-10-3-2-4-11(7-10)19-13(20)5-6-17/h7-9,14,19-20,23-25H,5-6,10-13,15-16H2,1-4H3,(H,31,36)(H,32,37)(H,35,42)(H,38,39)(H2,33,34,41);12-14,17,22,25H,11,15-16,18-19H2,1-10H3,(H,30,33)(H,31,34)(H,32,36);12,14-16,21,23H,11,13,17-18H2,1-10H3,(H,28,30)(H,29,32);3-5,10,15-16,19-21H,1-2,6-9,11-12,25H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35)(H2,28,29,36);7,9-11,16-17H,6,8,12H2,1-5H3,(H,22,24)(H,23,28)(H,25,26);3-5,8,13,17H,2,6-7,9-10,19H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27);2-4,7,12,15H,5-6,8-9,17-18H2,1H3,(H,19,20)(H,21,22)/t19-,20-,23-,24-,25+;22-,25+;21-,23+;15-,16-,19-,20-,21-;16-,17-;13-,17+;12-,15+/m0110011/s1.
What are the key properties of (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate?
(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate has a molecular weight of 3539.22 g/mol, XLogP of 14.65, 89 rotatable bonds, 30 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-3-aminobutanedioic acid;(2S,3R)-3-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;(3R,4S)-3-amino-4-[[3-(3-aminopropanoylamino)phenyl]methoxy]-5-methoxy-5-oxopentanoic acid;(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid;(2S,3S)-3-[[3-(butanoylamino)phenyl]methoxy]-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid;methyl (2S,3R)-2-[[3-(butanoylamino)phenyl]methoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]butanoate is sourced from PubChem (CID 157476307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).