(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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

C171H206Cl2N22O43 — CID 158582639

IUPAC(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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
SMILESC=CCO[C@@H]1C[C@@H](C(=O)N[C@H](C=O)CC(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)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]1CC(OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C.CC[C@@H](C=O)NC(=O)[C@@H]1CC(Oc2ccccc2)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.C32H42N4O7.C31H40N4O7.C29H40N4O8/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;1-5-24(18-37)34-31(41)28-16-26(43-19-23-9-7-6-8-10-23)17-36(28)32(42)29(20(2)3)35-30(40)27(33-21(4)38)15-22-11-13-25(39)14-12-22;1-5-22(18-36)33-30(40)27-16-25(42-24-9-7-6-8-10-24)17-35(27)31(41)28(19(2)3)34-29(39)26(32-20(4)37)15-21-11-13-23(38)14-12-21;1-6-11-41-23-14-25(28(39)31-21(16-34)12-18(4)35)33(15-23)29(40)26(17(2)3)32-27(38)24(30-19(5)36)13-20-7-9-22(37)10-8-20/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);6-14,18,20,24,26-29,39H,5,15-17,19H2,1-4H3,(H,33,38)(H,34,41)(H,35,40);6-14,18-19,22,25-28,38H,5,15-17H2,1-4H3,(H,32,37)(H,33,40)(H,34,39);6-10,16-17,21,23-26,37H,1,11-15H2,2-5H3,(H,30,36)(H,31,39)(H,32,38)/t26-,29+,30+,31+,35+;26-,28+,29+,30+,33+;24-,26?,27-,28-,29-;22-,25?,26-,27-,28-;21-,23+,24-,25-,26-/m11000/s1
InChIKeyHTLCEWRTOLQRSY-RHFGRMRNSA-N
MW3328.55 g/mol
LogP11.05
Rot. Bonds74

About (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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

(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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 (PubChem CID 158582639) has the molecular formula C171H206Cl2N22O43 and a molecular weight of 3328.55 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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
PubChem CID158582639
Molecular FormulaC171H206Cl2N22O43
Molecular Weight3328.55 g/mol
Exact Mass3325.40
IUPAC Name(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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
SMILESC=CCO[C@@H]1C[C@@H](C(=O)N[C@H](C=O)CC(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)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]1CC(OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C.CC[C@@H](C=O)NC(=O)[C@@H]1CC(Oc2ccccc2)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.C32H42N4O7.C31H40N4O7.C29H40N4O8/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;1-5-24(18-37)34-31(41)28-16-26(43-19-23-9-7-6-8-10-23)17-36(28)32(42)29(20(2)3)35-30(40)27(33-21(4)38)15-22-11-13-25(39)14-12-22;1-5-22(18-36)33-30(40)27-16-25(42-24-9-7-6-8-10-24)17-35(27)31(41)28(19(2)3)34-29(39)26(32-20(4)37)15-21-11-13-23(38)14-12-21;1-6-11-41-23-14-25(28(39)31-21(16-34)12-18(4)35)33(15-23)29(40)26(17(2)3)32-27(38)24(30-19(5)36)13-20-7-9-22(37)10-8-20/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);6-14,18,20,24,26-29,39H,5,15-17,19H2,1-4H3,(H,33,38)(H,34,41)(H,35,40);6-14,18-19,22,25-28,38H,5,15-17H2,1-4H3,(H,32,37)(H,33,40)(H,34,39);6-10,16-17,21,23-26,37H,1,11-15H2,2-5H3,(H,30,36)(H,31,39)(H,32,38)/t26-,29+,30+,31+,35+;26-,28+,29+,30+,33+;24-,26?,27-,28-,29-;22-,25?,26-,27-,28-;21-,23+,24-,25-,26-/m11000/s1
InChIKeyHTLCEWRTOLQRSY-RHFGRMRNSA-N
XLogP11.05
TPSA923.66 Ų
H-Bond Donors22
H-Bond Acceptors43
Rotatable Bonds74
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003328.55
LogP ≤ 511.05
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1043

Analyze (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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 (CID 158582639) is (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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 is C=CCO[C@@H]1C[C@@H](C(=O)N[C@H](C=O)CC(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)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]1CC(OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C.CC[C@@H](C=O)NC(=O)[C@@H]1CC(Oc2ccccc2)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]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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?
The InChIKey is HTLCEWRTOLQRSY-RHFGRMRNSA-N. The full InChI is InChI=1S/C40H41Cl2N5O10.C39H43N5O11.C32H42N4O7.C31H40N4O7.C29H40N4O8/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;1-5-24(18-37)34-31(41)28-16-26(43-19-23-9-7-6-8-10-23)17-36(28)32(42)29(20(2)3)35-30(40)27(33-21(4)38)15-22-11-13-25(39)14-12-22;1-5-22(18-36)33-30(40)27-16-25(42-24-9-7-6-8-10-24)17-35(27)31(41)28(19(2)3)34-29(39)26(32-20(4)37)15-21-11-13-23(38)14-12-21;1-6-11-41-23-14-25(28(39)31-21(16-34)12-18(4)35)33(15-23)29(40)26(17(2)3)32-27(38)24(30-19(5)36)13-20-7-9-22(37)10-8-20/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);6-14,18,20,24,26-29,39H,5,15-17,19H2,1-4H3,(H,33,38)(H,34,41)(H,35,40);6-14,18-19,22,25-28,38H,5,15-17H2,1-4H3,(H,32,37)(H,33,40)(H,34,39);6-10,16-17,21,23-26,37H,1,11-15H2,2-5H3,(H,30,36)(H,31,39)(H,32,38)/t26-,29+,30+,31+,35+;26-,28+,29+,30+,33+;24-,26?,27-,28-,29-;22-,25?,26-,27-,28-;21-,23+,24-,25-,26-/m11000/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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?
(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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 has a molecular weight of 3328.55 g/mol, XLogP of 11.05, 74 rotatable bonds, 22 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]-N-[(2S)-1,4-dioxopentan-2-yl]-4-prop-2-enoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-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 is sourced from PubChem (CID 158582639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).