C162H225N11O36S2 — CID 157269239
N-[5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methylphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclohexen-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-5-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]-2-[(4-methoxyphenyl)methyl]-4-oxohexanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methylphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[6-(cyclopenten-1-ylmethyl)-7-(2-methyloxiran-2-yl)-4,7-dioxo-1-phenylheptan-3-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (PubChem CID 157269239) has the molecular formula C162H225N11O36S2 and a molecular weight of 2966.76 g/mol. Its IUPAC name is N-[5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methylphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclohexen-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-5-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]-2-[(4-methoxyphenyl)methyl]-4-oxohexanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methylphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[6-(cyclopenten-1-ylmethyl)-7-(2-methyloxiran-2-yl)-4,7-dioxo-1-phenylheptan-3-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.
| Compound Name | N-[5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methylphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclohexen-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-5-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]-2-[(4-methoxyphenyl)methyl]-4-oxohexanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methylphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[6-(cyclopenten-1-ylmethyl)-7-(2-methyloxiran-2-yl)-4,7-dioxo-1-phenylheptan-3-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide |
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| PubChem CID | 157269239 |
| Molecular Formula | C162H225N11O36S2 |
| Molecular Weight | 2966.76 g/mol |
| Exact Mass | 2964.56 |
| IUPAC Name | N-[5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methylphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[5-(cyclohexen-1-ylmethyl)-6-(2-methyloxiran-2-yl)-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-5-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]-2-[(4-methoxyphenyl)methyl]-4-oxohexanamide;N-[5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methylphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[6-(cyclopenten-1-ylmethyl)-7-(2-methyloxiran-2-yl)-4,7-dioxo-1-phenylheptan-3-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide |
| SMILES | CC(CC(=O)CN1CCOCC1)C(=O)NC(CCc1ccccc1)C(=O)CC(CC1=CCCC1)C(=O)C1(C)CO1.CC(CC(=O)CN1CCOCC1)C(=O)NC(Cc1ccc(S(C)(=O)=O)cc1)C(=O)CC(CC1=CCCCC1)C(=O)C1(C)CO1.COc1ccc(CC(CC(=O)C(C)NC(=O)CN2CCS(=O)(=O)CC2)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1.Cc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCC2)C(=O)C2(C)CO2)cc1O.Cc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1O |
| InChI | InChI=1S/C33H46N2O8S.C33H46N2O7.C32H45N3O8S.C32H44N2O7.C32H44N2O6/c1-23(17-27(36)21-35-13-15-42-16-14-35)32(39)34-29(19-25-9-11-28(12-10-25)44(3,40)41)30(37)20-26(31(38)33(2)22-43-33)18-24-7-5-4-6-8-24;1-22-9-10-25(18-29(22)37)17-28(34-32(40)23(2)15-27(36)20-35-11-13-41-14-12-35)30(38)19-26(31(39)33(3)21-42-33)16-24-7-5-4-6-8-24;1-22(33-29(37)20-35-13-15-44(40,41)16-14-35)28(36)19-25(17-24-9-11-26(42-3)12-10-24)31(39)34-27(30(38)32(2)21-43-32)18-23-7-5-4-6-8-23;1-21-8-9-24(17-28(21)36)16-27(33-31(39)22(2)14-26(35)19-34-10-12-40-13-11-34)29(37)18-25(15-23-6-4-5-7-23)30(38)32(3)20-41-32;1-23(18-27(35)21-34-14-16-39-17-15-34)31(38)33-28(13-12-24-8-4-3-5-9-24)29(36)20-26(19-25-10-6-7-11-25)30(37)32(2)22-40-32/h7,9-12,23,26,29H,4-6,8,13-22H2,1-3H3,(H,34,39);7,9-10,18,23,26,28,37H,4-6,8,11-17,19-21H2,1-3H3,(H,34,40);7,9-12,22,25,27H,4-6,8,13-21H2,1-3H3,(H,33,37)(H,34,39);6,8-9,17,22,25,27,36H,4-5,7,10-16,18-20H2,1-3H3,(H,33,39);3-5,8-10,23,26,28H,6-7,11-22H2,1-2H3,(H,33,38) |
| InChIKey | AYIPRHMOOWGDAY-UHFFFAOYSA-N |
| XLogP | 14.68 |
| TPSA | 647.32 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 77 |
| Heavy Atoms | 211 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2966.76 |
| LogP ≤ 5 | 14.68 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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