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

C28H45N3O4 — CID 18039928

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1
InChIInChI=1S/C28H45N3O4/c1-8-17-31(26(33)23(19(2)3)30-27(34)35-28(5,6)7)24(21-14-12-13-20(4)18-21)25(32)29-22-15-10-9-11-16-22/h12-14,18-19,22-24H,8-11,15-17H2,1-7H3,(H,29,32)(H,30,34)
InChIKeyGASYJMKDVXKOAF-UHFFFAOYSA-N
MW487.69 g/mol
LogP5.27
Rot. Bonds9

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039928) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039928
Molecular FormulaC28H45N3O4
Molecular Weight487.69 g/mol
Exact Mass487.34
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1
InChIInChI=1S/C28H45N3O4/c1-8-17-31(26(33)23(19(2)3)30-27(34)35-28(5,6)7)24(21-14-12-13-20(4)18-21)25(32)29-22-15-10-9-11-16-22/h12-14,18-19,22-24H,8-11,15-17H2,1-7H3,(H,29,32)(H,30,34)
InChIKeyGASYJMKDVXKOAF-UHFFFAOYSA-N
XLogP5.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022858
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042508
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043528
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041578
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043573
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-[butyl-[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052753
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014593
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054748
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042598
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-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039928) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GASYJMKDVXKOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-8-17-31(26(33)23(19(2)3)30-27(34)35-28(5,6)7)24(21-14-12-13-20(4)18-21)25(32)29-22-15-10-9-11-16-22/h12-14,18-19,22-24H,8-11,15-17H2,1-7H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 487.69 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).