NC8

(3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium

Created: 2011-08-08
Last modified:  2011-08-08

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Chemical Details

Formal Charge1
Atom Count72
Chiral Atom Count1
Bond Count75
Aromatic Bond Count18
2D diagram of NC8
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Chemical Component Summary

Name(3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium
Systematic Name (OpenEye OEToolkits)[(3R)-3-[[2-(4-aminophenyl)ethanoyl-[(4-aminophenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1H-azepin-1-ium-5-yl]methyl 4-bromanylbenzoate
FormulaC30 H34 Br N4 O3
Molecular Weight578.52
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Brc1ccc(cc1)C(=O)OCC4=CC[NH2+]CC(CN(C(=O)Cc2ccc(N)cc2)Cc3ccc(N)cc3)C4
SMILESCACTVS3.370Nc1ccc(CN(C[CH]2C[NH2+]CC=C(COC(=O)c3ccc(Br)cc3)C2)C(=O)Cc4ccc(N)cc4)cc1
SMILESOpenEye OEToolkits1.7.2c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)CC3CC(=CC[NH2+]C3)COC(=O)c4ccc(cc4)Br)N
Canonical SMILESCACTVS3.370 Nc1ccc(CN(C[C@H]2C[NH2+]CC=C(COC(=O)c3ccc(Br)cc3)C2)C(=O)Cc4ccc(N)cc4)cc1
Canonical SMILESOpenEye OEToolkits1.7.2 c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)C[C@@H]3CC(=CC[NH2+]C3)COC(=O)c4ccc(cc4)Br)N
InChIInChI1.03 InChI=1S/C30H33BrN4O3/c31-26-7-5-25(6-8-26)30(37)38-20-23-13-14-34-17-24(15-23)19-35(18-22-3-11-28(33)12-4-22)29(36)16-21-1-9-27(32)10-2-21/h1-13,24,34H,14-20,32-33H2/p+1/t24-/m1/s1
InChIKeyInChI1.03 ILVATMQGTNYMLQ-XMMPIXPASA-O

Related Resource References

Resource NameReference
PubChem 137349793