PRD_000243

N-acetyl-3-(naphthalen-1-yl)-L-alanyl-L-valyl-L-leucyl-L-alanyl-L-alpha-glutamyl-3-naphthalen-1-yl- L-alaninamide

Created: 2012-02-01
Last modified:  2023-09-20

PRD_000243 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3FIV.

Chemical Details

Formal Charge0
Atom Count122
Chiral Atom Count6
Bond Count125
Aromatic Bond Count22
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-acetyl-3-(naphthalen-1-yl)-L-alanyl-L-valyl-L-leucyl-L-alanyl-L-alpha-glutamyl-3-naphthalen-1-yl- L-alaninamide
Systematic Name (OpenEye OEToolkits)(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-yl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-azanyl-3-naphthalen-1-yl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC47 H59 N7 O9
Molecular Weight866.013
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)C)CCC(=O)O)Cc4c3ccccc3ccc4
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc3cccc4ccccc34)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cccc2c1cccc2)C(=O)N)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)NC(=O)C
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cccc2c1cccc2)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)NC(=O)C
InChIInChI1.03 InChI=1S/C47H59N7O9/c1-26(2)23-38(53-47(63)41(27(3)4)54-46(62)39(50-29(6)55)25-33-18-12-16-31-14-8-10-20-35(31)33)45(61)49-28(5)43(59)51-36(21-22-40(56)57)44(60)52-37(42(48)58)24-32-17-11-15-30-13-7-9-19-34(30)32/h7-20,26-28,36-39,41H,21-25H2,1-6H3,(H2,48,58)(H,49,61)(H,50,55)(H,51,59)(H,52,60)(H,53,63)(H,54,62)(H,56,57)/t28-,36+,37-,38+,39+,41-/m0/s1
InChIKeyInChI1.03 UWFIZTUQAGVTJX-VLLUFQMASA-N

Related Resource References

Resource NameReference
PubChem 449461