PY3
Summary
| Name: | 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE |
| Formula: | C34 H40 N10 O4 |
| Formal charge: | 0 |
| Formula weight: | 652.746 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[({[6-(3-amino-5-{[(1R)-1-methylpropyl]carbamoyl}phenyl)-3-[(1-methylethyl)amino]-2-oxopyrazin-1(2H)-yl]acetyl}amino)methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide |
| OpenEye OEToolkits | 1.5.0 | 2-[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]ethanoylamino]methyl]-5-carbamimidoyl-N-pyridin-4-yl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ccncc1)c2cc(C(=[N@H])N)ccc2CNC(=O)CN3C(=CN=C(NC(C)C)C3=O)c4cc(N)cc(C(=O)NC(C)CC)c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N |
| SMILES | CACTVS | 3.341 | CC[CH](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H](C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | HLQIVSDFLBJBKY-HXUWFJFHSA-N |
