OPT
Summary
| Name: | S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide |
| Formula: | C47 H55 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 830.048 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[[(2R)-3-benzylsulfanyl-2-[2-(4-phenylphenyl)ethanoylamino]propanoyl]amino]-5-(diaminomethylamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(phenethylamino)propan-2-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccc(O)cc2)CCCNC(N)N)CSCc3ccccc3)Cc5ccc(c4ccccc4)cc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(N)NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5 |
| SMILES | CACTVS | 3.341 | NC(N)NCCC[CH](NC(=O)[CH](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CCCNC(N)N)NC(=O)[C@H](CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(N)N)NC(=O)C(CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C47H55N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,47,51,55H,10,17,26-32,48-49H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)/t40-,41+,42+/m1/s1 |
| InChIKey | InChI | 1.03 | IMZNRHOMBTZKJS-IWSHAHEXSA-N |
