C192H160N8O32 — CID 167698243
N,N-dibenzyl-2-[18-[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis[4-(oxiran-2-ylmethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-methylbutanamide;N-ethyl-2-[18-[1-(N-ethylanilino)-1-oxo-3-phenylpropan-2-yl]-11,14,22,26-tetrakis[4-(oxiran-2-ylmethoxy)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,3-diphenylpropanamide (PubChem CID 167698243) has the molecular formula C192H160N8O32 and a molecular weight of 3091.42 g/mol. Its IUPAC name is N,N-dibenzyl-2-[18-[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis[4-(oxiran-2-ylmethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-methylbutanamide;N-ethyl-2-[18-[1-(N-ethylanilino)-1-oxo-3-phenylpropan-2-yl]-11,14,22,26-tetrakis[4-(oxiran-2-ylmethoxy)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,3-diphenylpropanamide.
| Compound Name | N,N-dibenzyl-2-[18-[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis[4-(oxiran-2-ylmethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-methylbutanamide;N-ethyl-2-[18-[1-(N-ethylanilino)-1-oxo-3-phenylpropan-2-yl]-11,14,22,26-tetrakis[4-(oxiran-2-ylmethoxy)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,3-diphenylpropanamide |
|---|---|
| PubChem CID | 167698243 |
| Molecular Formula | C192H160N8O32 |
| Molecular Weight | 3091.42 g/mol |
| Exact Mass | 3089.11 |
| IUPAC Name | N,N-dibenzyl-2-[18-[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis[4-(oxiran-2-ylmethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-methylbutanamide;N-ethyl-2-[18-[1-(N-ethylanilino)-1-oxo-3-phenylpropan-2-yl]-11,14,22,26-tetrakis[4-(oxiran-2-ylmethoxy)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,3-diphenylpropanamide |
| SMILES | CC(C)C(C(=O)N(Cc1ccccc1)Cc1ccccc1)N1C(=O)c2cc(Oc3ccc(CC4CO4)cc3)c3c4c(Oc5ccc(CC6CO6)cc5)cc5c6c(cc(Oc7ccc(CC8CO8)cc7)c(c7c(Oc8ccc(CC9CO9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)N(Cc1ccccc1)Cc1ccccc1)C(C)C)C5=O.CCN(C(=O)C(Cc1ccccc1)N1C(=O)c2cc(Oc3ccc(OCC4CO4)cc3)c3c4c(Oc5ccc(OCC6CO6)cc5)cc5c6c(cc(Oc7ccc(OCC8CO8)cc7)c(c7c(Oc8ccc(OCC9CO9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccccc1)C(=O)N(CC)c1ccccc1)C5=O)c1ccccc1 |
| InChI | InChI=1S/C98H84N4O14.C94H76N4O18/c1-57(2)91(97(107)99(49-63-17-9-5-10-18-63)50-64-19-11-6-12-20-64)101-93(103)75-45-79(113-67-33-25-59(26-34-67)41-71-53-109-71)85-87-81(115-69-37-29-61(30-38-69)43-73-55-111-73)47-77-84-78(96(106)102(95(77)105)92(58(3)4)98(108)100(51-65-21-13-7-14-22-65)52-66-23-15-8-16-24-66)48-82(116-70-39-31-62(32-40-70)44-74-56-112-74)88(90(84)87)86-80(46-76(94(101)104)83(75)89(85)86)114-68-35-27-60(28-36-68)42-72-54-110-72;1-3-95(57-21-13-7-14-22-57)93(103)75(41-55-17-9-5-10-18-55)97-89(99)71-43-77(113-63-33-25-59(26-34-63)105-47-67-51-109-67)83-85-79(115-65-37-29-61(30-38-65)107-49-69-53-111-69)45-73-82-74(92(102)98(91(73)101)76(42-56-19-11-6-12-20-56)94(104)96(4-2)58-23-15-8-16-24-58)46-80(116-66-39-31-62(32-40-66)108-50-70-54-112-70)86(88(82)85)84-78(44-72(90(97)100)81(71)87(83)84)114-64-35-27-60(28-36-64)106-48-68-52-110-68/h5-40,45-48,57-58,71-74,91-92H,41-44,49-56H2,1-4H3;5-40,43-46,67-70,75-76H,3-4,41-42,47-54H2,1-2H3 |
| InChIKey | XZHZVULXGJONGS-UHFFFAOYSA-N |
| XLogP | 34.91 |
| TPSA | 441.76 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 232 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3091.42 |
| LogP ≤ 5 | 34.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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