(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C156H184N24O48 — CID 161113241

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2o1.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)C3CCCCN3C(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)C3CCCN3C(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.COc1cccc2oc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)nc12
InChIInChI=1S/C34H41N5O10.C33H39N5O10.2C31H37N5O10.C27H30N4O8/c1-18(2)28(38-31(45)24(35-19(3)40)16-20-11-13-21(41)14-12-20)34(47)39-15-6-5-9-25(39)32(46)36-23(17-27(42)43)29(44)33-37-22-8-7-10-26(48-4)30(22)49-33;1-17(2)27(37-30(44)23(34-18(3)39)15-19-10-12-20(40)13-11-19)33(46)38-14-6-8-24(38)31(45)35-22(16-26(41)42)28(43)32-36-21-7-5-9-25(47-4)29(21)48-32;1-15(2)25(35-29(43)21(33-17(4)37)13-18-9-11-19(38)12-10-18)30(44)32-16(3)28(42)34-20(14-24(39)40)27(41)31-36-26-22(45-5)7-6-8-23(26)46-31;1-15(2)25(36-29(43)22(33-17(4)37)13-18-9-11-19(38)12-10-18)30(44)32-16(3)28(42)34-21(14-24(39)40)26(41)31-35-20-7-6-8-23(45-5)27(20)46-31;1-15(2)22(31-27(37)38-14-17-9-5-4-6-10-17)25(36)28-16(3)24(35)29-19(13-21(32)33)23(34)26-30-18-11-7-8-12-20(18)39-26/h7-8,10-14,18,23-25,28,41H,5-6,9,15-17H2,1-4H3,(H,35,40)(H,36,46)(H,38,45)(H,42,43);5,7,9-13,17,22-24,27,40H,6,8,14-16H2,1-4H3,(H,34,39)(H,35,45)(H,37,44)(H,41,42);6-12,15-16,20-21,25,38H,13-14H2,1-5H3,(H,32,44)(H,33,37)(H,34,42)(H,35,43)(H,39,40);6-12,15-16,21-22,25,38H,13-14H2,1-5H3,(H,32,44)(H,33,37)(H,34,42)(H,36,43)(H,39,40);4-12,15-16,19,22H,13-14H2,1-3H3,(H,28,36)(H,29,35)(H,31,37)(H,32,33)/t23-,24-,25?,28-;22-,23-,24?,27-;16-,20-,21-,25-;16-,21-,22-,25-;16-,19-,22-/m00000/s1
InChIKeyUJYZKLSYRZVALV-QRHHRALBSA-N
MW3163.31 g/mol
LogP8.10
Rot. Bonds70

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 161113241) has the molecular formula C156H184N24O48 and a molecular weight of 3163.31 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID161113241
Molecular FormulaC156H184N24O48
Molecular Weight3163.31 g/mol
Exact Mass3161.27
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2o1.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)C3CCCCN3C(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)C3CCCN3C(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.COc1cccc2oc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)nc12
InChIInChI=1S/C34H41N5O10.C33H39N5O10.2C31H37N5O10.C27H30N4O8/c1-18(2)28(38-31(45)24(35-19(3)40)16-20-11-13-21(41)14-12-20)34(47)39-15-6-5-9-25(39)32(46)36-23(17-27(42)43)29(44)33-37-22-8-7-10-26(48-4)30(22)49-33;1-17(2)27(37-30(44)23(34-18(3)39)15-19-10-12-20(40)13-11-19)33(46)38-14-6-8-24(38)31(45)35-22(16-26(41)42)28(43)32-36-21-7-5-9-25(47-4)29(21)48-32;1-15(2)25(35-29(43)21(33-17(4)37)13-18-9-11-19(38)12-10-18)30(44)32-16(3)28(42)34-20(14-24(39)40)27(41)31-36-26-22(45-5)7-6-8-23(26)46-31;1-15(2)25(36-29(43)22(33-17(4)37)13-18-9-11-19(38)12-10-18)30(44)32-16(3)28(42)34-21(14-24(39)40)26(41)31-35-20-7-6-8-23(45-5)27(20)46-31;1-15(2)22(31-27(37)38-14-17-9-5-4-6-10-17)25(36)28-16(3)24(35)29-19(13-21(32)33)23(34)26-30-18-11-7-8-12-20(18)39-26/h7-8,10-14,18,23-25,28,41H,5-6,9,15-17H2,1-4H3,(H,35,40)(H,36,46)(H,38,45)(H,42,43);5,7,9-13,17,22-24,27,40H,6,8,14-16H2,1-4H3,(H,34,39)(H,35,45)(H,37,44)(H,41,42);6-12,15-16,20-21,25,38H,13-14H2,1-5H3,(H,32,44)(H,33,37)(H,34,42)(H,35,43)(H,39,40);6-12,15-16,21-22,25,38H,13-14H2,1-5H3,(H,32,44)(H,33,37)(H,34,42)(H,36,43)(H,39,40);4-12,15-16,19,22H,13-14H2,1-3H3,(H,28,36)(H,29,35)(H,31,37)(H,32,33)/t23-,24-,25?,28-;22-,23-,24?,27-;16-,20-,21-,25-;16-,21-,22-,25-;16-,19-,22-/m00000/s1
InChIKeyUJYZKLSYRZVALV-QRHHRALBSA-N
XLogP8.10
TPSA1064.39 Ų
H-Bond Donors26
H-Bond Acceptors48
Rotatable Bonds70
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003163.31
LogP ≤ 58.10
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1048

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

benzyl N-[1-[2-[[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 85104620
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10078395
3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 75988613
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 133082074
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-cyano-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10370853
(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 10234888
(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 10191707
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 53229975
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12049747
(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10011191
(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 10124380

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 161113241) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2o1.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)C3CCCCN3C(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)C3CCCN3C(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.COc1cccc2oc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)nc12.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is UJYZKLSYRZVALV-QRHHRALBSA-N. The full InChI is InChI=1S/C34H41N5O10.C33H39N5O10.2C31H37N5O10.C27H30N4O8/c1-18(2)28(38-31(45)24(35-19(3)40)16-20-11-13-21(41)14-12-20)34(47)39-15-6-5-9-25(39)32(46)36-23(17-27(42)43)29(44)33-37-22-8-7-10-26(48-4)30(22)49-33;1-17(2)27(37-30(44)23(34-18(3)39)15-19-10-12-20(40)13-11-19)33(46)38-14-6-8-24(38)31(45)35-22(16-26(41)42)28(43)32-36-21-7-5-9-25(47-4)29(21)48-32;1-15(2)25(35-29(43)21(33-17(4)37)13-18-9-11-19(38)12-10-18)30(44)32-16(3)28(42)34-20(14-24(39)40)27(41)31-36-26-22(45-5)7-6-8-23(26)46-31;1-15(2)25(36-29(43)22(33-17(4)37)13-18-9-11-19(38)12-10-18)30(44)32-16(3)28(42)34-21(14-24(39)40)26(41)31-35-20-7-6-8-23(45-5)27(20)46-31;1-15(2)22(31-27(37)38-14-17-9-5-4-6-10-17)25(36)28-16(3)24(35)29-19(13-21(32)33)23(34)26-30-18-11-7-8-12-20(18)39-26/h7-8,10-14,18,23-25,28,41H,5-6,9,15-17H2,1-4H3,(H,35,40)(H,36,46)(H,38,45)(H,42,43);5,7,9-13,17,22-24,27,40H,6,8,14-16H2,1-4H3,(H,34,39)(H,35,45)(H,37,44)(H,41,42);6-12,15-16,20-21,25,38H,13-14H2,1-5H3,(H,32,44)(H,33,37)(H,34,42)(H,35,43)(H,39,40);6-12,15-16,21-22,25,38H,13-14H2,1-5H3,(H,32,44)(H,33,37)(H,34,42)(H,36,43)(H,39,40);4-12,15-16,19,22H,13-14H2,1-3H3,(H,28,36)(H,29,35)(H,31,37)(H,32,33)/t23-,24-,25?,28-;22-,23-,24?,27-;16-,20-,21-,25-;16-,21-,22-,25-;16-,19-,22-/m00000/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 3163.31 g/mol, XLogP of 8.10, 70 rotatable bonds, 26 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 161113241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).