(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid

C177H184Cl8N20O44 — CID 158969735

IUPAC(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
SMILESCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@@H](NC(=O)[C@@H](CC(C)=O)Cc3ccc(O)cc3)C(C)C)oc12.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C41H42Cl2N4O10.C40H44N4O11.C34H37Cl2N3O9.C31H29Cl2N5O6.C31H32Cl2N4O8/c1-22(2)36(46-38(53)25(16-23(3)48)17-24-12-14-26(49)15-13-24)41(55)47-21-28(56-27-8-5-4-6-9-27)18-32(47)39(54)45-31(19-34(50)51)37(52)40-44-20-33(57-40)35-29(42)10-7-11-30(35)43;1-22(2)34(43-37(50)25(17-23(3)45)18-24-13-15-26(46)16-14-24)40(52)44-21-28(54-27-9-6-5-7-10-27)19-31(44)38(51)41-30(20-33(47)48)35(49)39-42-29-11-8-12-32(53-4)36(29)55-39;1-17(2)30(39-33(47)21(13-19(4)40)14-20-8-10-22(41)11-9-20)26(42)12-18(3)32(46)38-25(15-28(43)44)31(45)34-37-16-27(48-34)29-23(35)6-5-7-24(29)36;32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18;1-16(2)27(35-17(3)38)31(43)37-15-19(44-18-8-5-4-6-9-18)12-23(37)29(42)36-22(13-25(39)40)28(41)30-34-14-24(45-30)26-20(32)10-7-11-21(26)33/h4-15,20,22,25,28,31-32,36,49H,16-19,21H2,1-3H3,(H,45,54)(H,46,53)(H,50,51);5-16,22,25,28,30-31,34,46H,17-21H2,1-4H3,(H,41,51)(H,43,50)(H,47,48);5-11,16-18,21,25,30,41H,12-15H2,1-4H3,(H,38,46)(H,39,47)(H,43,44);1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40);4-11,14,16,19,22-23,27H,12-13,15H2,1-3H3,(H,35,38)(H,36,42)(H,39,40)/t25-,28+,31-,32-,36-;25-,28+,30-,31-,34-;18-,21+,25+,30+;22-,23-;19-,22+,23+,27+/m00101/s1
InChIKeyJNQPQGAGYUJFBD-BHHNWJEASA-N
MW3579.14 g/mol
LogP23.30
Rot. Bonds75

About (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid

(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid (PubChem CID 158969735) has the molecular formula C177H184Cl8N20O44 and a molecular weight of 3579.14 g/mol. Its IUPAC name is (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
PubChem CID158969735
Molecular FormulaC177H184Cl8N20O44
Molecular Weight3579.14 g/mol
Exact Mass3573.03
IUPAC Name(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
SMILESCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@@H](NC(=O)[C@@H](CC(C)=O)Cc3ccc(O)cc3)C(C)C)oc12.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C41H42Cl2N4O10.C40H44N4O11.C34H37Cl2N3O9.C31H29Cl2N5O6.C31H32Cl2N4O8/c1-22(2)36(46-38(53)25(16-23(3)48)17-24-12-14-26(49)15-13-24)41(55)47-21-28(56-27-8-5-4-6-9-27)18-32(47)39(54)45-31(19-34(50)51)37(52)40-44-20-33(57-40)35-29(42)10-7-11-30(35)43;1-22(2)34(43-37(50)25(17-23(3)45)18-24-13-15-26(46)16-14-24)40(52)44-21-28(54-27-9-6-5-7-10-27)19-31(44)38(51)41-30(20-33(47)48)35(49)39-42-29-11-8-12-32(53-4)36(29)55-39;1-17(2)30(39-33(47)21(13-19(4)40)14-20-8-10-22(41)11-9-20)26(42)12-18(3)32(46)38-25(15-28(43)44)31(45)34-37-16-27(48-34)29-23(35)6-5-7-24(29)36;32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18;1-16(2)27(35-17(3)38)31(43)37-15-19(44-18-8-5-4-6-9-18)12-23(37)29(42)36-22(13-25(39)40)28(41)30-34-14-24(45-30)26-20(32)10-7-11-21(26)33/h4-15,20,22,25,28,31-32,36,49H,16-19,21H2,1-3H3,(H,45,54)(H,46,53)(H,50,51);5-16,22,25,28,30-31,34,46H,17-21H2,1-4H3,(H,41,51)(H,43,50)(H,47,48);5-11,16-18,21,25,30,41H,12-15H2,1-4H3,(H,38,46)(H,39,47)(H,43,44);1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40);4-11,14,16,19,22-23,27H,12-13,15H2,1-3H3,(H,35,38)(H,36,42)(H,39,40)/t25-,28+,31-,32-,36-;25-,28+,30-,31-,34-;18-,21+,25+,30+;22-,23-;19-,22+,23+,27+/m00101/s1
InChIKeyJNQPQGAGYUJFBD-BHHNWJEASA-N
XLogP23.30
TPSA939.71 Ų
H-Bond Donors18
H-Bond Acceptors45
Rotatable Bonds75
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003579.14
LogP ≤ 523.30
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1045

Analyze (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid (CID 158969735) is (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid is CC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@@H](NC(=O)[C@@H](CC(C)=O)Cc3ccc(O)cc3)C(C)C)oc12.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.
What is the InChIKey of (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?
The InChIKey is JNQPQGAGYUJFBD-BHHNWJEASA-N. The full InChI is InChI=1S/C41H42Cl2N4O10.C40H44N4O11.C34H37Cl2N3O9.C31H29Cl2N5O6.C31H32Cl2N4O8/c1-22(2)36(46-38(53)25(16-23(3)48)17-24-12-14-26(49)15-13-24)41(55)47-21-28(56-27-8-5-4-6-9-27)18-32(47)39(54)45-31(19-34(50)51)37(52)40-44-20-33(57-40)35-29(42)10-7-11-30(35)43;1-22(2)34(43-37(50)25(17-23(3)45)18-24-13-15-26(46)16-14-24)40(52)44-21-28(54-27-9-6-5-7-10-27)19-31(44)38(51)41-30(20-33(47)48)35(49)39-42-29-11-8-12-32(53-4)36(29)55-39;1-17(2)30(39-33(47)21(13-19(4)40)14-20-8-10-22(41)11-9-20)26(42)12-18(3)32(46)38-25(15-28(43)44)31(45)34-37-16-27(48-34)29-23(35)6-5-7-24(29)36;32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18;1-16(2)27(35-17(3)38)31(43)37-15-19(44-18-8-5-4-6-9-18)12-23(37)29(42)36-22(13-25(39)40)28(41)30-34-14-24(45-30)26-20(32)10-7-11-21(26)33/h4-15,20,22,25,28,31-32,36,49H,16-19,21H2,1-3H3,(H,45,54)(H,46,53)(H,50,51);5-16,22,25,28,30-31,34,46H,17-21H2,1-4H3,(H,41,51)(H,43,50)(H,47,48);5-11,16-18,21,25,30,41H,12-15H2,1-4H3,(H,38,46)(H,39,47)(H,43,44);1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40);4-11,14,16,19,22-23,27H,12-13,15H2,1-3H3,(H,35,38)(H,36,42)(H,39,40)/t25-,28+,31-,32-,36-;25-,28+,30-,31-,34-;18-,21+,25+,30+;22-,23-;19-,22+,23+,27+/m00101/s1.
What are the key properties of (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?
(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid has a molecular weight of 3579.14 g/mol, XLogP of 23.30, 75 rotatable bonds, 18 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 158969735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).