KB2

(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one

Created:	2009-09-09
Last modified:	2024-09-27

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1 entries where KB2 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	2
Bond Count	65
Aromatic Bond Count	16

2D diagram of KB2

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Chemical Component Summary
Name	(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one
Systematic Name (OpenEye OEToolkits)	(3S)-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]-1,2,3-triazol-1-yl]heptan-2-one
Formula	C₂₄ H₃₃ N₅ O
Molecular Weight	407.552
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(C(n1nnc(c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C
SMILES	CACTVS	3.352	CCCC[CH](n1cc(nn1)[C](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
SMILES	OpenEye OEToolkits	1.7.0	CCCCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NCc2ccc3c(c2)cccn3
Canonical SMILES	CACTVS	3.352	CCCC[C@H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCC[C@@H](C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NCc2ccc3c(c2)cccn3
InChI	InChI	1.03	InChI=1S/C24H33N5O/c1-6-7-10-22(18(4)30)29-16-23(27-28-29)24(5,17(2)3)26-15-19-11-12-21-20(14-19)9-8-13-25-21/h8-9,11-14,16-17,22,26H,6-7,10,15H2,1-5H3/t22-,24-/m0/s1
InChIKey	InChI	1.03	XHOTUPQHXLRCJV-UPVQGACJSA-N

Related Resource References

Resource Name	Reference
PubChem	49867189

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