A70

N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide

Created: 1999-07-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count123
Chiral Atom Count5
Bond Count126
Aromatic Bond Count6
2D diagram of A70
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Chemical Component Summary

NameN-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide
SynonymsA70450
Systematic Name (OpenEye OEToolkits)(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(3R)-4-(4-methylpiperazin-1-yl)carbonyl-2-oxo-3-(phenylmethyl)piperazin-1-yl]hexanoyl]amino]-2-propan-2-yl-hexanamide
FormulaC42 H70 N6 O5
Molecular Weight739.042
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(N1CCN(C)CC1)N3C(C(=O)N(C(C(=O)NC(CC2CCCCC2)C(O)CC(C(=O)NCCCC)C(C)C)CCCC)CC3)Cc4ccccc4
SMILESCACTVS3.341CCCCNC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CCCC)N2CCN([CH](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C
SMILESOpenEye OEToolkits1.5.0CCCCC(C(=O)NC(CC1CCCCC1)C(CC(C(C)C)C(=O)NCCCC)O)N2CCN(C(C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C
Canonical SMILESCACTVS3.341 CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N2CCN([C@H](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C
Canonical SMILESOpenEye OEToolkits1.5.0 CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@@H](C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C
InChIInChI1.03 InChI=1S/C42H70N6O5/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51)/t34-,35-,36-,37+,38-/m0/s1
InChIKeyInChI1.03 NGCGSAFHWCZMPV-AKHKZFQHSA-N

Related Resource References

Resource NameReference
PubChem 5496932