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

Formal Charge0
Atom Count66
Chiral Atom Count2
Bond Count69
Aromatic Bond Count6
2D diagram of A1ATA
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Chemical Component Summary

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
FormulaC23 H31 Cl F N7 O3
Molecular Weight507.989
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
SMILESCACTVS3.385NC(=N)N1CCC[CH]1C(=O)N2CCN(CC2)C(=O)N3CCC[CH](C3)C(=O)Nc4ccc(Cl)c(F)c4
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)C(=O)C4CCCN4C(=N)N)F)Cl
Canonical SMILESCACTVS3.385 NC(=N)N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4ccc(Cl)c(F)c4
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(\N)/N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4ccc(c(c4)F)Cl
InChIInChI1.06 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
InChIKeyInChI1.06 KRLGKLPZGXGHSI-KXBFYZLASA-N

Related Resource References

Resource NameReference
PubChem 172908703