(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C173H208Cl2N22O44 — CID 159502109

IUPAC(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC=CCO[C@@H]1C[C@@H](C(=O)N[C@@H](CC(C)=O)C(C)=O)N(C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(C)C)C1.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O)C(C)C.CC(=O)N[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[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)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
InChIInChI=1S/C40H41Cl2N5O10.C39H43N5O11.C32H40N4O9.C32H42N4O6.C30H42N4O8/c1-21(2)35(46-37(53)30(44-22(3)48)16-23-12-14-24(49)15-13-23)40(55)47-20-26(56-25-8-5-4-6-9-25)17-31(47)38(54)45-29(18-33(50)51)36(52)39-43-19-32(57-39)34-27(41)10-7-11-28(34)42;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;1-19(2)29(35-30(42)26(33-20(3)38)13-21-9-11-24(39)12-10-21)32(44)36-16-25(45-18-22-7-5-4-6-8-22)15-27(36)31(43)34-23(17-37)14-28(40)41;1-5-25(19-37)34-31(41)28-17-24(15-22-9-7-6-8-10-22)18-36(28)32(42)29(20(2)3)35-30(40)27(33-21(4)38)16-23-11-13-26(39)14-12-23;1-7-12-42-23-15-26(29(40)32-24(19(5)36)13-18(4)35)34(16-23)30(41)27(17(2)3)33-28(39)25(31-20(6)37)14-21-8-10-22(38)11-9-21/h4-15,19,21,26,29-31,35,49H,16-18,20H2,1-3H3,(H,44,48)(H,45,54)(H,46,53)(H,50,51);5-16,21,26,28-30,33,46H,17-20H2,1-4H3,(H,40,45)(H,41,51)(H,43,50)(H,47,48);4-12,17,19,23,25-27,29,39H,13-16,18H2,1-3H3,(H,33,38)(H,34,43)(H,35,42)(H,40,41);6-14,19-20,24-25,27-29,39H,5,15-18H2,1-4H3,(H,33,38)(H,34,41)(H,35,40);7-11,17,23-27,38H,1,12-16H2,2-6H3,(H,31,37)(H,32,40)(H,33,39)/t26-,29+,30+,31+,35+;26-,28+,29+,30+,33+;23-,25?,26-,27-,29-;24-,25+,27+,28+,29+;23-,24+,25+,26+,27+/m11011/s1
InChIKeyLZNDCUCHVOSWQD-OHOCAACISA-N
MW3370.58 g/mol
LogP10.92
Rot. Bonds75

About (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 159502109) has the molecular formula C173H208Cl2N22O44 and a molecular weight of 3370.58 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID159502109
Molecular FormulaC173H208Cl2N22O44
Molecular Weight3370.58 g/mol
Exact Mass3367.41
IUPAC Name(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC=CCO[C@@H]1C[C@@H](C(=O)N[C@@H](CC(C)=O)C(C)=O)N(C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(C)C)C1.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O)C(C)C.CC(=O)N[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[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)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
InChIInChI=1S/C40H41Cl2N5O10.C39H43N5O11.C32H40N4O9.C32H42N4O6.C30H42N4O8/c1-21(2)35(46-37(53)30(44-22(3)48)16-23-12-14-24(49)15-13-23)40(55)47-20-26(56-25-8-5-4-6-9-25)17-31(47)38(54)45-29(18-33(50)51)36(52)39-43-19-32(57-39)34-27(41)10-7-11-28(34)42;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;1-19(2)29(35-30(42)26(33-20(3)38)13-21-9-11-24(39)12-10-21)32(44)36-16-25(45-18-22-7-5-4-6-8-22)15-27(36)31(43)34-23(17-37)14-28(40)41;1-5-25(19-37)34-31(41)28-17-24(15-22-9-7-6-8-10-22)18-36(28)32(42)29(20(2)3)35-30(40)27(33-21(4)38)16-23-11-13-26(39)14-12-23;1-7-12-42-23-15-26(29(40)32-24(19(5)36)13-18(4)35)34(16-23)30(41)27(17(2)3)33-28(39)25(31-20(6)37)14-21-8-10-22(38)11-9-21/h4-15,19,21,26,29-31,35,49H,16-18,20H2,1-3H3,(H,44,48)(H,45,54)(H,46,53)(H,50,51);5-16,21,26,28-30,33,46H,17-20H2,1-4H3,(H,40,45)(H,41,51)(H,43,50)(H,47,48);4-12,17,19,23,25-27,29,39H,13-16,18H2,1-3H3,(H,33,38)(H,34,43)(H,35,42)(H,40,41);6-14,19-20,24-25,27-29,39H,5,15-18H2,1-4H3,(H,33,38)(H,34,41)(H,35,40);7-11,17,23-27,38H,1,12-16H2,2-6H3,(H,31,37)(H,32,40)(H,33,39)/t26-,29+,30+,31+,35+;26-,28+,29+,30+,33+;23-,25?,26-,27-,29-;24-,25+,27+,28+,29+;23-,24+,25+,26+,27+/m11011/s1
InChIKeyLZNDCUCHVOSWQD-OHOCAACISA-N
XLogP10.92
TPSA951.73 Ų
H-Bond Donors23
H-Bond Acceptors43
Rotatable Bonds75
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003370.58
LogP ≤ 510.92
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1043

Analyze (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 159502109) is (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is C=CCO[C@@H]1C[C@@H](C(=O)N[C@@H](CC(C)=O)C(C)=O)N(C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(C)C)C1.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O)C(C)C.CC(=O)N[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[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)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.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is LZNDCUCHVOSWQD-OHOCAACISA-N. The full InChI is InChI=1S/C40H41Cl2N5O10.C39H43N5O11.C32H40N4O9.C32H42N4O6.C30H42N4O8/c1-21(2)35(46-37(53)30(44-22(3)48)16-23-12-14-24(49)15-13-23)40(55)47-20-26(56-25-8-5-4-6-9-25)17-31(47)38(54)45-29(18-33(50)51)36(52)39-43-19-32(57-39)34-27(41)10-7-11-28(34)42;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;1-19(2)29(35-30(42)26(33-20(3)38)13-21-9-11-24(39)12-10-21)32(44)36-16-25(45-18-22-7-5-4-6-8-22)15-27(36)31(43)34-23(17-37)14-28(40)41;1-5-25(19-37)34-31(41)28-17-24(15-22-9-7-6-8-10-22)18-36(28)32(42)29(20(2)3)35-30(40)27(33-21(4)38)16-23-11-13-26(39)14-12-23;1-7-12-42-23-15-26(29(40)32-24(19(5)36)13-18(4)35)34(16-23)30(41)27(17(2)3)33-28(39)25(31-20(6)37)14-21-8-10-22(38)11-9-21/h4-15,19,21,26,29-31,35,49H,16-18,20H2,1-3H3,(H,44,48)(H,45,54)(H,46,53)(H,50,51);5-16,21,26,28-30,33,46H,17-20H2,1-4H3,(H,40,45)(H,41,51)(H,43,50)(H,47,48);4-12,17,19,23,25-27,29,39H,13-16,18H2,1-3H3,(H,33,38)(H,34,43)(H,35,42)(H,40,41);6-14,19-20,24-25,27-29,39H,5,15-18H2,1-4H3,(H,33,38)(H,34,41)(H,35,40);7-11,17,23-27,38H,1,12-16H2,2-6H3,(H,31,37)(H,32,40)(H,33,39)/t26-,29+,30+,31+,35+;26-,28+,29+,30+,33+;23-,25?,26-,27-,29-;24-,25+,27+,28+,29+;23-,24+,25+,26+,27+/m11011/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 3370.58 g/mol, XLogP of 10.92, 75 rotatable bonds, 23 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-benzyl-N-[(2S)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(3S)-2,5-dioxohexan-3-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-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)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 159502109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).