tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H43N3O5 — CID 18039628

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C27H43N3O5/c1-18(2)22(29-26(34)35-27(4,5)6)25(33)30(16-17-31)23(21-15-11-10-12-19(21)3)24(32)28-20-13-8-7-9-14-20/h10-12,15,18,20,22-23,31H,7-9,13-14,16-17H2,1-6H3,(H,28,32)(H,29,34)
InChIKeyVBDXSBBCNJNCLL-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.86
Rot. Bonds9

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039628) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039628
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C27H43N3O5/c1-18(2)22(29-26(34)35-27(4,5)6)25(33)30(16-17-31)23(21-15-11-10-12-19(21)3)24(32)28-20-13-8-7-9-14-20/h10-12,15,18,20,22-23,31H,7-9,13-14,16-17H2,1-6H3,(H,28,32)(H,29,34)
InChIKeyVBDXSBBCNJNCLL-UHFFFAOYSA-N
XLogP3.86
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[2-hydroxyethyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039623
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009703
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011098
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021958
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038953
tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024523
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038758
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034498
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038983
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039928
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028408
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039628) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1ccccc1C(C(=O)NC1CCCCC1)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VBDXSBBCNJNCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-18(2)22(29-26(34)35-27(4,5)6)25(33)30(16-17-31)23(21-15-11-10-12-19(21)3)24(32)28-20-13-8-7-9-14-20/h10-12,15,18,20,22-23,31H,7-9,13-14,16-17H2,1-6H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 489.66 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).