C159H222F2N12O36 — CID 162245542
N-[6-[[3-cyclopent-3-en-1-yl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;N-[5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[5-(cyclopentylmethyl)-1-(1H-indazol-5-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[6-[[3-(3,3-difluorocyclobutyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 162245542) has the molecular formula C159H222F2N12O36 and a molecular weight of 2915.57 g/mol. Its IUPAC name is N-[6-[[3-cyclopent-3-en-1-yl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;N-[5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[5-(cyclopentylmethyl)-1-(1H-indazol-5-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[6-[[3-(3,3-difluorocyclobutyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide.
| Compound Name | N-[6-[[3-cyclopent-3-en-1-yl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;N-[5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[5-(cyclopentylmethyl)-1-(1H-indazol-5-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[6-[[3-(3,3-difluorocyclobutyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide |
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| PubChem CID | 162245542 |
| Molecular Formula | C159H222F2N12O36 |
| Molecular Weight | 2915.57 g/mol |
| Exact Mass | 2913.59 |
| IUPAC Name | N-[6-[[3-cyclopent-3-en-1-yl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;N-[5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[5-(cyclopentylmethyl)-1-(1H-indazol-5-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;N-[6-[[3-(3,3-difluorocyclobutyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide |
| SMILES | CC(CC(=O)CN1CCOCC1)C(=O)NC(Cc1ccc2[nH]ncc2c1)C(=O)CC(CC1CCCC1)C(=O)C1(C)CO1.COc1ccc(CC(CC(=O)C(C)NC(=O)C2CCC(O)CC2)C(=O)NC(CC2CC(F)(F)C2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(CC(=O)C(C)NC(=O)C2CCC(O)CC2)C(=O)NC(CC2CC=CC2)C(=O)C2(C)CO2)cc1.COc1ccc(CC(NC(=O)C(C)CC(=O)C2CCC(O)CC2)C(=O)CC(CC2CCCC2)C(=O)C2(C)CO2)cc1O.COc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)NC(CC2CCCC2)C(=O)C2CO2)cc1OC |
| InChI | InChI=1S/C33H47NO8.C32H44N4O6.C32H44N2O7.C31H42F2N2O7.C31H45N3O8/c1-20(14-27(36)23-9-11-25(35)12-10-23)32(40)34-26(16-22-8-13-30(41-3)29(38)17-22)28(37)18-24(15-21-6-4-5-7-21)31(39)33(2)19-42-33;1-21(13-26(37)19-36-9-11-41-12-10-36)31(40)34-28(16-23-7-8-27-25(15-23)18-33-35-27)29(38)17-24(14-22-5-3-4-6-22)30(39)32(2)20-42-32;1-20(33-30(38)23-10-12-25(35)13-11-23)28(36)18-24(16-22-8-14-26(40-3)15-9-22)31(39)34-27(17-21-6-4-5-7-21)29(37)32(2)19-41-32;1-18(34-28(39)21-6-8-23(36)9-7-21)26(37)14-22(12-19-4-10-24(41-3)11-5-19)29(40)35-25(27(38)30(2)17-42-30)13-20-15-31(32,33)16-20;1-20(14-23(35)18-34-10-12-41-13-11-34)30(37)33-25(16-22-8-9-26(39-2)27(17-22)40-3)31(38)32-24(29(36)28-19-42-28)15-21-6-4-5-7-21/h8,13,17,20-21,23-26,35,38H,4-7,9-12,14-16,18-19H2,1-3H3,(H,34,40);7-8,15,18,21-22,24,28H,3-6,9-14,16-17,19-20H2,1-2H3,(H,33,35)(H,34,40);4-5,8-9,14-15,20-21,23-25,27,35H,6-7,10-13,16-19H2,1-3H3,(H,33,38)(H,34,39);4-5,10-11,18,20-23,25,36H,6-9,12-17H2,1-3H3,(H,34,39)(H,35,40);8-9,17,20-21,24-25,28H,4-7,10-16,18-19H2,1-3H3,(H,32,38)(H,33,37) |
| InChIKey | ZXHAVAVZFZEPOE-UHFFFAOYSA-N |
| XLogP | 15.03 |
| TPSA | 680.98 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 74 |
| Heavy Atoms | 209 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2915.57 |
| LogP ≤ 5 | 15.03 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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