tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H43N3O5 — CID 18036463

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCC(C)(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C27H43N3O5/c1-7-27(5,6)30(24(33)21(18-31)29-25(34)35-26(2,3)4)22(19-14-10-8-11-15-19)23(32)28-20-16-12-9-13-17-20/h8,10-11,14-15,20-22,31H,7,9,12-13,16-18H2,1-6H3,(H,28,32)(H,29,34)
InChIKeyKLONDUIHOVCCSI-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.08
Rot. Bonds9

About tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036463) 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-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18036463
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCC(C)(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C27H43N3O5/c1-7-27(5,6)30(24(33)21(18-31)29-25(34)35-26(2,3)4)22(19-14-10-8-11-15-19)23(32)28-20-16-12-9-13-17-20/h8,10-11,14-15,20-22,31H,7,9,12-13,16-18H2,1-6H3,(H,28,32)(H,29,34)
InChIKeyKLONDUIHOVCCSI-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058123
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216995
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211100
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-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035548
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034243
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-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217325
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049288
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033643
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045298
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036463) is tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is KLONDUIHOVCCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-7-27(5,6)30(24(33)21(18-31)29-25(34)35-26(2,3)4)22(19-14-10-8-11-15-19)23(32)28-20-16-12-9-13-17-20/h8,10-11,14-15,20-22,31H,7,9,12-13,16-18H2,1-6H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 489.66 g/mol, XLogP of 4.08, 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)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).