IBW

1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

Created:	2022-05-13
Last modified:	2023-03-22

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1 entries where IBW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	118
Chiral Atom Count	4
Bond Count	121
Aromatic Bond Count	12

2D diagram of IBW

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Chemical Component Summary
Name	1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Systematic Name (OpenEye OEToolkits)	1-[(5~{R},8~{R},15~{S},18~{S})-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula	C₄₁ H₆₂ N₁₀ O₅
Molecular Weight	774.995
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CCCCNC(=O)[CH](Cc4cccc(CN)c4)NC1=O)NC(N)=N)c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cc(c1)CNC(=O)C(NC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)Cc3cccc(c3)CN)NC(=N)N)CC4CCCCC4
Canonical SMILES	CACTVS	3.385	NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)[C@@H](CC3CCCCC3)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc4cccc(CN)c4)NC1=O)NC(N)=N)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@H](NC1=O)CC3CCCCC3)CCCCN)Cc4cccc(c4)CN
InChI	InChI	1.06	InChI=1S/C41H62N10O5/c42-18-6-4-16-32-39(55)50-35(23-28-12-8-14-30(20-28)25-43)37(53)46-19-7-5-17-33(51-41(44)45)40(56)49-34(22-27-10-2-1-3-11-27)38(54)47-26-31-15-9-13-29(21-31)24-36(52)48-32/h8-9,12-15,20-21,27,32-35H,1-7,10-11,16-19,22-26,42-43H2,(H,46,53)(H,47,54)(H,48,52)(H,49,56)(H,50,55)(H4,44,45,51)/t32-,33+,34+,35-/m0/s1
InChIKey	InChI	1.06	DPTLNWDOXCDXJB-FLLNZLDLSA-N

Related Resource References

Resource Name	Reference
PubChem	167311788

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