tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H43N3O5 — CID 18045298

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C27H43N3O5/c1-19(2)18-22(29-26(34)35-27(3,4)5)25(33)30(16-17-31)23(20-12-8-6-9-13-20)24(32)28-21-14-10-7-11-15-21/h6,8-9,12-13,19,21-23,31H,7,10-11,14-18H2,1-5H3,(H,28,32)(H,29,34)
InChIKeyDKKMSIHIKJKQPJ-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.94
Rot. Bonds10

About tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045298) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18045298
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C27H43N3O5/c1-19(2)18-22(29-26(34)35-27(3,4)5)25(33)30(16-17-31)23(20-12-8-6-9-13-20)24(32)28-21-14-10-7-11-15-21/h6,8-9,12-13,19,21-23,31H,7,10-11,14-18H2,1-5H3,(H,28,32)(H,29,34)
InChIKeyDKKMSIHIKJKQPJ-UHFFFAOYSA-N
XLogP3.94
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045418
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045294
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033943
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051043
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049093
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048298
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051073
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043888
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044488
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056863
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045298) is tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)NC1CCCCC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is DKKMSIHIKJKQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-19(2)18-22(29-26(34)35-27(3,4)5)25(33)30(16-17-31)23(20-12-8-6-9-13-20)24(32)28-21-14-10-7-11-15-21/h6,8-9,12-13,19,21-23,31H,7,10-11,14-18H2,1-5H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 489.66 g/mol, XLogP of 3.94, 10 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)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).