Q50
Summary
| Name: | {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER |
| Formula: | C38 H47 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 685.809 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-{(2R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-oxo-6-phenylhexanoyl}-L-glutaminyl-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]amino]-1,5-dioxo-pentan-2-yl]amino]-3,6-dioxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC(C)(C)C)NC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCC(=O)N)Cc2ccccc2)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O |
| SMILES | CACTVS | 3.341 | CC(C)(C)OC(=O)N[CH](Cc1ccccc1)C(=O)C[CH](Cc2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)CC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+/m1/s1 |
| InChIKey | InChI | 1.03 | DDOOHEYBNHOFCV-BHSUFKTOSA-N |
