(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C142H147Cl6N19O34 — CID 159214543

IUPAC(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](Cc2ccccc2)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](Cc3ccc(O)cc3)NC(C)=O)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/C41H43Cl2N5O9.C39H43N5O11.C31H29Cl2N5O6.C31H32Cl2N4O8/c1-22(2)36(47-38(54)31(45-23(3)49)17-25-12-14-27(50)15-13-25)41(56)48-21-26(16-24-8-5-4-6-9-24)18-32(48)39(55)46-30(19-34(51)52)37(53)40-44-20-33(57-40)35-28(42)10-7-11-29(35)43;1-21(2)33(43-36(50)29(40-22(3)45)17-23-13-15-24(46)16-14-23)39(52)44-20-26(54-25-9-6-5-7-10-25)18-30(44)37(51)41-28(19-32(47)48)34(49)38-42-27-11-8-12-31(53-4)35(27)55-38;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/h4-15,20,22,26,30-32,36,50H,16-19,21H2,1-3H3,(H,45,49)(H,46,55)(H,47,54)(H,51,52);5-16,21,26,28-30,33,46H,17-20H2,1-4H3,(H,40,45)(H,41,51)(H,43,50)(H,47,48);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)/t26-,30+,31+,32+,36+;26-,28+,29+,30+,33+;22-,23-;19-,22+,23+,27+/m1101/s1
InChIKeyKQXBEBFCQUUWJT-WGIJHAJISA-N
MW2876.55 g/mol
LogP16.46
Rot. Bonds56

About (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-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-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 159214543) has the molecular formula C142H147Cl6N19O34 and a molecular weight of 2876.55 g/mol. Its IUPAC name is (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID159214543
Molecular FormulaC142H147Cl6N19O34
Molecular Weight2876.55 g/mol
Exact Mass2871.85
IUPAC Name(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](Cc2ccccc2)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](Cc3ccc(O)cc3)NC(C)=O)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/C41H43Cl2N5O9.C39H43N5O11.C31H29Cl2N5O6.C31H32Cl2N4O8/c1-22(2)36(47-38(54)31(45-23(3)49)17-25-12-14-27(50)15-13-25)41(56)48-21-26(16-24-8-5-4-6-9-24)18-32(48)39(55)46-30(19-34(51)52)37(53)40-44-20-33(57-40)35-28(42)10-7-11-29(35)43;1-21(2)33(43-36(50)29(40-22(3)45)17-23-13-15-24(46)16-14-23)39(52)44-20-26(54-25-9-6-5-7-10-25)18-30(44)37(51)41-28(19-32(47)48)34(49)38-42-27-11-8-12-31(53-4)35(27)55-38;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/h4-15,20,22,26,30-32,36,50H,16-19,21H2,1-3H3,(H,45,49)(H,46,55)(H,47,54)(H,51,52);5-16,21,26,28-30,33,46H,17-20H2,1-4H3,(H,40,45)(H,41,51)(H,43,50)(H,47,48);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)/t26-,30+,31+,32+,36+;26-,28+,29+,30+,33+;22-,23-;19-,22+,23+,27+/m1101/s1
InChIKeyKQXBEBFCQUUWJT-WGIJHAJISA-N
XLogP16.46
TPSA761.57 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds56
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002876.55
LogP ≤ 516.46
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Analyze (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 159214543) is (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](Cc2ccccc2)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](Cc3ccc(O)cc3)NC(C)=O)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-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is KQXBEBFCQUUWJT-WGIJHAJISA-N. The full InChI is InChI=1S/C41H43Cl2N5O9.C39H43N5O11.C31H29Cl2N5O6.C31H32Cl2N4O8/c1-22(2)36(47-38(54)31(45-23(3)49)17-25-12-14-27(50)15-13-25)41(56)48-21-26(16-24-8-5-4-6-9-24)18-32(48)39(55)46-30(19-34(51)52)37(53)40-44-20-33(57-40)35-28(42)10-7-11-29(35)43;1-21(2)33(43-36(50)29(40-22(3)45)17-23-13-15-24(46)16-14-23)39(52)44-20-26(54-25-9-6-5-7-10-25)18-30(44)37(51)41-28(19-32(47)48)34(49)38-42-27-11-8-12-31(53-4)35(27)55-38;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/h4-15,20,22,26,30-32,36,50H,16-19,21H2,1-3H3,(H,45,49)(H,46,55)(H,47,54)(H,51,52);5-16,21,26,28-30,33,46H,17-20H2,1-4H3,(H,40,45)(H,41,51)(H,43,50)(H,47,48);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)/t26-,30+,31+,32+,36+;26-,28+,29+,30+,33+;22-,23-;19-,22+,23+,27+/m1101/s1.
What are the key properties of (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-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-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 2876.55 g/mol, XLogP of 16.46, 56 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]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]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 159214543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).