995
Summary
Name: | 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE |
Formula: | C20 H36 N6 O3 S |
Formal charge: | 0 |
Formula weight: | 440.603 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N-[(1S)-1-{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide |
OpenEye OEToolkits | 1.5.0 | N-[(2S)-1-[[(2S)-5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]-4-methyl-pentanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(c1nccs1)C(NC(=O)C(NC(=O)CCC(C)C)C(C)C)CCCNC(N)N |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1sccn1 |
SMILES | CACTVS | 3.341 | CC(C)CCC(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)N)C(=O)c1sccn1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCC(=O)NC(C(C)C)C(=O)NC(CCCNC(N)N)C(=O)c1nccs1 |
InChI | InChI | 1.03 | InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1 |
InChIKey | InChI | 1.03 | ZXELQWLUDMEUHS-HOCLYGCPSA-N |