ICL

[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

Created:	1999-07-08
Last modified:	2024-09-27

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

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	6

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Chemical Component Summary
Name	[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
Systematic Name (OpenEye OEToolkits)	tert-butyl N-[(2S)-1-[(3-chloro-2-methanoyl-phenyl)amino]-3-methyl-1-oxo-butan-2-yl]carbamate
Formula	C₁₇ H₂₃ Cl N₂ O₄
Molecular Weight	354.829
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=Cc1c(cccc1Cl)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
SMILES	CACTVS	3.341	CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C
Canonical SMILES	CACTVS	3.341	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKey	InChI	1.03	GBHYPZDGTWSQFR-AWEZNQCLSA-N

Drug Info: DrugBank

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

DrugBank ID	DB07956
Name	[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
Groups	experimental
Synonyms	[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

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
Chymotrypsin-like elastase family member 1	MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGG...	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