X5K
Summary
| Name: | N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide |
| Formula: | C48 H69 N13 O5 S |
| Formal charge: | 0 |
| Formula weight: | 940.211 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-2-[3-[1-[4-[[3-(cyclopropylamino)-3-oxidanylidene-propyl]-methyl-amino]-6-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1n(C)nc(C)c1CN(C)c1nc(nc(n1)N(C)CCC(=O)NC1CC1)N1CCC(CC1)CCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(cc1)c1scnc1C)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C48H69N13O5S/c1-29-37(31(3)59(9)56-29)27-58(8)46-53-45(57(7)21-20-40(64)51-35-15-16-35)54-47(55-46)60-22-18-32(19-23-60)12-17-39(63)52-42(48(4,5)6)44(66)61-26-36(62)24-38(61)43(65)49-25-33-10-13-34(14-11-33)41-30(2)50-28-67-41/h10-11,13-14,28,32,35-36,38,42,62H,12,15-27H2,1-9H3,(H,49,65)(H,51,64)(H,52,63)/t36-,38+,42-/m1/s1 |
| InChIKey | InChI | 1.06 | NCTRMGWBUJFIPQ-ZJMRITFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CCC(=O)NC1CC1)c2nc(nc(n2)N3CCC(CC3)CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)N(C)Cc7c(C)nn(C)c7C |
| SMILES | CACTVS | 3.385 | CN(CCC(=O)NC1CC1)c2nc(nc(n2)N3CCC(CC3)CCC(=O)N[CH](C(=O)N4C[CH](O)C[CH]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)N(C)Cc7c(C)nn(C)c7C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(n(n1)C)C)CN(C)c2nc(nc(n2)N(C)CCC(=O)NC3CC3)N4CCC(CC4)CCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(n(n1)C)C)CN(C)c2nc(nc(n2)N(C)CCC(=O)NC3CC3)N4CCC(CC4)CCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C |
