Structural Complex
Chemical ID: ZL7
IUPAC Name: (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCNC(=O)[C@H](CS(=O)(=O)CC1CC1)NCc1ccccc1)NC1CC1
InChI: InChI=1S/C20H29N3O4S/c24-19(23-17-8-9-17)10-11-21-20(25)18(14-28(26,27)13-16-6-7-16)22-12-15-4-2-1-3-5-15/h1-5,16-18,22H,6-14H2,(H,21,25)(H,23,24)/t18-/m0/s1
InChI Key: VREFNKKFIMNZRW-SFHVURJKSA-N
Physiochemical Descriptor:
Formula: C23 H31 F4 N3 O5 S
Molecular weight: 537.568
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 15
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
OpenEye OEToolkits 2.0.7 (2~{R},3~{S})-~{N}-cyclopropyl-3-[[(2~{R})-3-(cyclopropylmethylsulfonyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxidanyl-pentanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1
InChI InChI 1.03 InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1
InChIKey InChI 1.03 DXQKITXDEYCCEL-HAGHYFMRSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@H](NC(=O)[C@H](C[S](=O)(=O)CC1CC1)N[C@@H](c2ccc(F)cc2)C(F)(F)F)[C@@H](O)C(=O)NC3CC3
SMILES CACTVS 3.385 CC[CH](NC(=O)[CH](C[S](=O)(=O)CC1CC1)N[CH](c2ccc(F)cc2)C(F)(F)F)[CH](O)C(=O)NC3CC3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c3ccc(cc3)F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CCC(C(C(=O)NC1CC1)O)NC(=O)C(CS(=O)(=O)CC2CC2)NC(c3ccc(cc3)F)C(F)(F)F
Chemical Database Mapping
Database Reference ID
PubChem 155923784
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