LXT

(2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenylbutanamide

Created: 2010-10-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count3
Bond Count92
Aromatic Bond Count24
2D diagram of LXT
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Chemical Component Summary

Name(2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenylbutanamide
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-azanyl-4-phenyl-butanoyl]amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenyl-butan-2-yl]-4-phenyl-butanamide
FormulaC38 H44 N4 O3
Molecular Weight604.781
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CCc3ccccc3)C(N)CCc4ccccc4
SMILESCACTVS3.370Cc1ccc(CNC(=O)[CH](CCc2ccccc2)NC(=O)[CH](CCc3ccccc3)NC(=O)[CH](N)CCc4ccccc4)cc1
SMILESOpenEye OEToolkits1.7.0Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CCc3ccccc3)NC(=O)C(CCc4ccccc4)N
Canonical SMILESCACTVS3.370 Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CCc4ccccc4)cc1
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](CCc4ccccc4)N
InChIInChI1.03 InChI=1S/C38H44N4O3/c1-28-17-19-32(20-18-28)27-40-37(44)34(25-22-30-13-7-3-8-14-30)42-38(45)35(26-23-31-15-9-4-10-16-31)41-36(43)33(39)24-21-29-11-5-2-6-12-29/h2-20,33-35H,21-27,39H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t33-,34-,35-/m0/s1
InChIKeyInChI1.03 GHNMGCXFOUDURA-IMKBVMFZSA-N

Related Resource References

Resource NameReference
PubChem 51049644