A1ATA
(3S)-1-[4-(5-carbamimidamidopentanoyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
| Created: | 2024-05-28 |
| Last modified: | 2025-04-02 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 66 |
| Chiral Atom Count | 2 |
| Bond Count | 69 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | (3S)-1-[4-(5-carbamimidamidopentanoyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide |
| Systematic Name (OpenEye OEToolkits) | (3~{S})-1-[4-[(2~{S})-1-carbamimidoylpyrrolidin-2-yl]carbonylpiperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)piperidine-3-carboxamide |
| Formula | C23 H31 Cl F N7 O3 |
| Molecular Weight | 507.989 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N |
| SMILES | CACTVS | 3.385 | NC(=N)N1CCC[CH]1C(=O)N2CCN(CC2)C(=O)N3CCC[CH](C3)C(=O)Nc4ccc(Cl)c(F)c4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)C(=O)C4CCCN4C(=N)N)F)Cl |
| Canonical SMILES | CACTVS | 3.385 | NC(=N)N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4ccc(Cl)c(F)c4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4ccc(c(c4)F)Cl |
| InChI | InChI | 1.06 | InChI=1S/C23H31ClFN7O3/c24-17-6-5-16(13-18(17)25)28-20(33)15-3-1-7-31(14-15)23(35)30-11-9-29(10-12-30)21(34)19-4-2-8-32(19)22(26)27/h5-6,13,15,19H,1-4,7-12,14H2,(H3,26,27)(H,28,33)/t15-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | KRLGKLPZGXGHSI-KXBFYZLASA-N |
