H39

5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid

Created:	2013-12-23
Last modified:	2014-01-08

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1 entries where H39 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	11

2D diagram of H39

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Chemical Component Summary
Name	5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[(2S)-4-methyl-2-[[2-(1H-pyrrol-3-yl)ethanoylamino]methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid
Formula	C₂₁ H₂₆ N₂ O₅
Molecular Weight	386.442
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ccnc3
SMILES	CACTVS	3.385	CC(C)C[CH](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3
InChI	InChI	1.03	InChI=1S/C21H26N2O5/c1-13(2)7-15(11-23-18(24)9-14-5-6-22-10-14)8-16-3-4-17-20(28-12-27-17)19(16)21(25)26/h3-6,10,13,15,22H,7-9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKey	InChI	1.03	NTYRVXHMFKAXSQ-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	72551596

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