CT1

(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE

Created:	2005-09-02
Last modified:	2024-09-27

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1 entries where CT1 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	6

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Chemical Component Summary
Name	(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
Systematic Name (OpenEye OEToolkits)	[(2R)-3-methyl-1-phenyl-butan-2-yl] N-[(2S)-1-oxohexan-2-yl]carbamate
Formula	C₁₈ H₂₇ N O₃
Molecular Weight	305.412
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=CC(NC(=O)OC(Cc1ccccc1)C(C)C)CCCC
SMILES	CACTVS	3.341	CCCC[CH](NC(=O)O[CH](Cc1ccccc1)C(C)C)C=O
SMILES	OpenEye OEToolkits	1.5.0	CCCCC(C=O)NC(=O)OC(Cc1ccccc1)C(C)C
Canonical SMILES	CACTVS	3.341	CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C
InChI	InChI	1.03	InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
InChIKey	InChI	1.03	ZLZXUNHJWVLGTE-DLBZAZTESA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07592
Name	(2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate
Groups	experimental
Synonyms	(2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Cathepsin K	MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIW...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682