L3M

(3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide

Created: 2019-02-05
Last modified:  2019-10-09

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Chemical Details

Formal Charge0
Atom Count96
Chiral Atom Count3
Bond Count98
Aromatic Bond Count12
2D diagram of L3M
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Chemical Component Summary

Name(3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide
Systematic Name (OpenEye OEToolkits)(2~{S},3~{S})-~{N}-(2-methylpropyl)-2-[[(4~{S})-17-[methylsulfonyl(propyl)amino]-2-oxidanylidene-3-azatricyclo[13.3.1.1^{6,10}]icosa-1(19),6,8,10(20),15,17-hexaen-4-yl]methylamino]-3-oxidanyl-hexanamide
FormulaC34 H52 N4 O5 S
Molecular Weight628.865
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C3c1cc(cc(c1)CCCCc2cc(ccc2)CC(CNC(C(CCC)O)C(=O)NCC(C)C)N3)N(CCC)S(C)(=O)=O
SMILESCACTVS3.385CCC[CH](O)[CH](NC[CH]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C
SMILESOpenEye OEToolkits2.0.7CCCC(C(C(=O)NCC(C)C)NCC1Cc2cccc(c2)CCCCc3cc(cc(c3)N(CCC)S(=O)(=O)C)C(=O)N1)O
Canonical SMILESCACTVS3.385 CCC[C@H](O)[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCC[C@@H]([C@@H](C(=O)NCC(C)C)NC[C@@H]1Cc2cccc(c2)CCCCc3cc(cc(c3)N(CCC)S(=O)(=O)C)C(=O)N1)O
InChIInChI1.03 InChI=1S/C34H52N4O5S/c1-6-11-31(39)32(34(41)36-22-24(3)4)35-23-29-19-26-15-10-14-25(17-26)12-8-9-13-27-18-28(33(40)37-29)21-30(20-27)38(16-7-2)44(5,42)43/h10,14-15,17-18,20-21,24,29,31-32,35,39H,6-9,11-13,16,19,22-23H2,1-5H3,(H,36,41)(H,37,40)/t29-,31-,32-/m0/s1
InChIKeyInChI1.03 BUVUUWHTEARFCT-GOBOWQCMSA-N

Related Resource References

Resource NameReference
PubChem 139209087