L4F

2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate

Created: 2022-11-10
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count104
Chiral Atom Count2
Bond Count108
Aromatic Bond Count24
2D diagram of L4F
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Chemical Component Summary

Name2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
Systematic Name (OpenEye OEToolkits)2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
FormulaC41 H49 N7 O6 S
Molecular Weight767.936
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCN(CC4)CCOC(=O)c5ccc(cc5)NC(=N)N
Canonical SMILESCACTVS3.385 NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(/N)\Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCc4ccccc4)CCS(=O)(=O)c5ccccc5
InChIInChI1.06 InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
InChIKeyInChI1.06 GRAYNEZFLQHYCO-JSXFGMRASA-N

Related Resource References

Resource NameReference
PubChem 169490993