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

C131H161Cl2N17O32 — CID 158255595

IUPAC(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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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
SMILESC=CCO[C@@H]1CC(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)CC1C(=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](Oc2ccccc2)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]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C
InChIInChI=1S/C40H41Cl2N5O10.2C31H40N4O7.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;2*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);2*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+;2*22-,25+,26-,27-,28-;21-,23+,24-,25?,26-/m1000/s1
InChIKeyGHFZPZPSGFTCQK-OMWXLMALSA-N
MW2556.72 g/mol
LogP8.29
Rot. Bonds57

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

(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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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 (PubChem CID 158255595) has the molecular formula C131H161Cl2N17O32 and a molecular weight of 2556.72 g/mol. Its IUPAC name is (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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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.

Molecular Properties

Compound Name(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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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
PubChem CID158255595
Molecular FormulaC131H161Cl2N17O32
Molecular Weight2556.72 g/mol
Exact Mass2554.09
IUPAC Name(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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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
SMILESC=CCO[C@@H]1CC(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)CC1C(=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](Oc2ccccc2)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]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C
InChIInChI=1S/C40H41Cl2N5O10.2C31H40N4O7.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;2*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);2*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+;2*22-,25+,26-,27-,28-;21-,23+,24-,25?,26-/m1000/s1
InChIKeyGHFZPZPSGFTCQK-OMWXLMALSA-N
XLogP8.29
TPSA696.96 Ų
H-Bond Donors17
H-Bond Acceptors32
Rotatable Bonds57
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002556.72
LogP ≤ 58.29
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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?
The IUPAC name of (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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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 (CID 158255595) is (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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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.
What is the SMILES notation for (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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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?
The canonical SMILES for (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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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 is C=CCO[C@@H]1CC(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)CC1C(=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](Oc2ccccc2)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]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C.
What is the InChIKey of (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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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?
The InChIKey is GHFZPZPSGFTCQK-OMWXLMALSA-N. The full InChI is InChI=1S/C40H41Cl2N5O10.2C31H40N4O7.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;2*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);2*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+;2*22-,25+,26-,27-,28-;21-,23+,24-,25?,26-/m1000/s1.
What are the key properties of (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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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?
(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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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 has a molecular weight of 2556.72 g/mol, XLogP of 8.29, 57 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (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;bis((2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide);(3S)-3-[[(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 is sourced from PubChem (CID 158255595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).