GAN
Summary
| Name: | 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER |
| Formula: | C32 H51 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 585.778 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl N-[(2S)-2-{(3R)-5-[(1S)-1-(L-alanylamino)ethyl]-3-benzyl-2,3,6,7-tetrahydro-1H-azepin-1-yl}propanoyl]-L-valyl-L-valinate |
| OpenEye OEToolkits | 1.5.0 | methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(1R,3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-(phenylmethyl)-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)C(NC(=O)C(NC(=O)C(N1CCC(=CC(C1)Cc2ccccc2)C(NC(=O)C(N)C)C)C)C(C)C)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C |
| SMILES | CACTVS | 3.341 | COC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)N1CCC(=C[CH](C1)Cc2ccccc2)[CH](C)NC(=O)[CH](C)N)C(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)[N@@]1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=O)[C@H](C)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C(C)N1CCC(=CC(C1)Cc2ccccc2)C(C)NC(=O)C(C)N |
| InChI | InChI | 1.03 | InChI=1S/C32H51N5O5/c1-19(2)27(31(40)36-28(20(3)4)32(41)42-8)35-30(39)23(7)37-15-14-26(22(6)34-29(38)21(5)33)17-25(18-37)16-24-12-10-9-11-13-24/h9-13,17,19-23,25,27-28H,14-16,18,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22-,23-,25+,27-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | AAROLUGLGDXGEZ-CFILSVQKSA-N |
