(2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

C160H205N15O40 — CID 159180636

IUPAC(2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
SMILESCOc1cc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc(OC)c1.COc1cc(O)cc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)c1.COc1cc(O)ccc1C[C@H](CC(=O)[C@H](C)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.COc1ccc(C[C@H](CC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)c(O)c1.C[C@H](CC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1cc(O)cc(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C33H43N3O8.3C32H41N3O8.C31H39N3O8/c1-22(14-25(37)20-36-10-12-43-13-11-36)31(39)35-29(18-24-15-26(41-3)19-27(16-24)42-4)32(40)34-28(30(38)33(2)21-44-33)17-23-8-6-5-7-9-23;1-21(13-25(37)19-35-9-11-42-12-10-35)30(39)34-28(17-23-14-24(36)18-26(15-23)41-3)31(40)33-27(29(38)32(2)20-43-32)16-22-7-5-4-6-8-22;1-21(33-29(38)19-35-11-13-42-14-12-35)27(36)17-24(16-23-9-10-25(41-3)18-28(23)37)31(40)34-26(30(39)32(2)20-43-32)15-22-7-5-4-6-8-22;1-21(33-29(38)19-35-11-13-42-14-12-35)27(37)17-24(16-23-9-10-25(36)18-28(23)41-3)31(40)34-26(30(39)32(2)20-43-32)15-22-7-5-4-6-8-22;1-20(12-25(37)18-34-8-10-41-11-9-34)29(39)33-27(16-22-13-23(35)17-24(36)14-22)30(40)32-26(28(38)31(2)19-42-31)15-21-6-4-3-5-7-21/h5-9,15-16,19,22,28-29H,10-14,17-18,20-21H2,1-4H3,(H,34,40)(H,35,39);4-8,14-15,18,21,27-28,36H,9-13,16-17,19-20H2,1-3H3,(H,33,40)(H,34,39);4-10,18,21,24,26,37H,11-17,19-20H2,1-3H3,(H,33,38)(H,34,40);4-10,18,21,24,26,36H,11-17,19-20H2,1-3H3,(H,33,38)(H,34,40);3-7,13-14,17,20,26-27,35-36H,8-12,15-16,18-19H2,1-2H3,(H,32,40)(H,33,39)/t22-,28+,29+,33-;21-,27+,28+,32-;2*21-,24+,26-,32+;20-,26+,27+,31-/m11001/s1
InChIKeyKMVMNQGDINAVQN-CXZCKBBISA-N
MW2978.46 g/mol
LogP7.21
Rot. Bonds75

About (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

(2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (PubChem CID 159180636) has the molecular formula C160H205N15O40 and a molecular weight of 2978.46 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
PubChem CID159180636
Molecular FormulaC160H205N15O40
Molecular Weight2978.46 g/mol
Exact Mass2976.45
IUPAC Name(2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
SMILESCOc1cc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc(OC)c1.COc1cc(O)cc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)c1.COc1cc(O)ccc1C[C@H](CC(=O)[C@H](C)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.COc1ccc(C[C@H](CC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)c(O)c1.C[C@H](CC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1cc(O)cc(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C33H43N3O8.3C32H41N3O8.C31H39N3O8/c1-22(14-25(37)20-36-10-12-43-13-11-36)31(39)35-29(18-24-15-26(41-3)19-27(16-24)42-4)32(40)34-28(30(38)33(2)21-44-33)17-23-8-6-5-7-9-23;1-21(13-25(37)19-35-9-11-42-12-10-35)30(39)34-28(17-23-14-24(36)18-26(15-23)41-3)31(40)33-27(29(38)32(2)20-43-32)16-22-7-5-4-6-8-22;1-21(33-29(38)19-35-11-13-42-14-12-35)27(36)17-24(16-23-9-10-25(41-3)18-28(23)37)31(40)34-26(30(39)32(2)20-43-32)15-22-7-5-4-6-8-22;1-21(33-29(38)19-35-11-13-42-14-12-35)27(37)17-24(16-23-9-10-25(36)18-28(23)41-3)31(40)34-26(30(39)32(2)20-43-32)15-22-7-5-4-6-8-22;1-20(12-25(37)18-34-8-10-41-11-9-34)29(39)33-27(16-22-13-23(35)17-24(36)14-22)30(40)32-26(28(38)31(2)19-42-31)15-21-6-4-3-5-7-21/h5-9,15-16,19,22,28-29H,10-14,17-18,20-21H2,1-4H3,(H,34,40)(H,35,39);4-8,14-15,18,21,27-28,36H,9-13,16-17,19-20H2,1-3H3,(H,33,40)(H,34,39);4-10,18,21,24,26,37H,11-17,19-20H2,1-3H3,(H,33,38)(H,34,40);4-10,18,21,24,26,36H,11-17,19-20H2,1-3H3,(H,33,38)(H,34,40);3-7,13-14,17,20,26-27,35-36H,8-12,15-16,18-19H2,1-2H3,(H,32,40)(H,33,39)/t22-,28+,29+,33-;21-,27+,28+,32-;2*21-,24+,26-,32+;20-,26+,27+,31-/m11001/s1
InChIKeyKMVMNQGDINAVQN-CXZCKBBISA-N
XLogP7.21
TPSA734.00 Ų
H-Bond Donors15
H-Bond Acceptors45
Rotatable Bonds75
Heavy Atoms215
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002978.46
LogP ≤ 57.21
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide with MolForge

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

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?
The IUPAC name of (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (CID 159180636) is (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.
What is the SMILES notation for (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?
The canonical SMILES for (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is COc1cc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc(OC)c1.COc1cc(O)cc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)c1.COc1cc(O)ccc1C[C@H](CC(=O)[C@H](C)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.COc1ccc(C[C@H](CC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)c(O)c1.C[C@H](CC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1cc(O)cc(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?
The InChIKey is KMVMNQGDINAVQN-CXZCKBBISA-N. The full InChI is InChI=1S/C33H43N3O8.3C32H41N3O8.C31H39N3O8/c1-22(14-25(37)20-36-10-12-43-13-11-36)31(39)35-29(18-24-15-26(41-3)19-27(16-24)42-4)32(40)34-28(30(38)33(2)21-44-33)17-23-8-6-5-7-9-23;1-21(13-25(37)19-35-9-11-42-12-10-35)30(39)34-28(17-23-14-24(36)18-26(15-23)41-3)31(40)33-27(29(38)32(2)20-43-32)16-22-7-5-4-6-8-22;1-21(33-29(38)19-35-11-13-42-14-12-35)27(36)17-24(16-23-9-10-25(41-3)18-28(23)37)31(40)34-26(30(39)32(2)20-43-32)15-22-7-5-4-6-8-22;1-21(33-29(38)19-35-11-13-42-14-12-35)27(37)17-24(16-23-9-10-25(36)18-28(23)41-3)31(40)34-26(30(39)32(2)20-43-32)15-22-7-5-4-6-8-22;1-20(12-25(37)18-34-8-10-41-11-9-34)29(39)33-27(16-22-13-23(35)17-24(36)14-22)30(40)32-26(28(38)31(2)19-42-31)15-21-6-4-3-5-7-21/h5-9,15-16,19,22,28-29H,10-14,17-18,20-21H2,1-4H3,(H,34,40)(H,35,39);4-8,14-15,18,21,27-28,36H,9-13,16-17,19-20H2,1-3H3,(H,33,40)(H,34,39);4-10,18,21,24,26,37H,11-17,19-20H2,1-3H3,(H,33,38)(H,34,40);4-10,18,21,24,26,36H,11-17,19-20H2,1-3H3,(H,33,38)(H,34,40);3-7,13-14,17,20,26-27,35-36H,8-12,15-16,18-19H2,1-2H3,(H,32,40)(H,33,39)/t22-,28+,29+,33-;21-,27+,28+,32-;2*21-,24+,26-,32+;20-,26+,27+,31-/m11001/s1.
What are the key properties of (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?
(2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide has a molecular weight of 2978.46 g/mol, XLogP of 7.21, 75 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3-(3,5-dihydroxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S)-3-(3,5-dimethoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-[(2-hydroxy-4-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-[(4-hydroxy-2-methoxyphenyl)methyl]-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S)-3-(3-hydroxy-5-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is sourced from PubChem (CID 159180636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).