tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H47N3O4 — CID 18045913

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C29H47N3O4/c1-19(2)17-24(31-28(35)36-29(6,7)8)27(34)32(20(3)4)25(22-14-12-13-21(5)18-22)26(33)30-23-15-10-9-11-16-23/h12-14,18-20,23-25H,9-11,15-17H2,1-8H3,(H,30,33)(H,31,35)
InChIKeyIASSKQQCDQPWCP-UHFFFAOYSA-N
MW501.71 g/mol
LogP5.66
Rot. Bonds9

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045913) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18045913
Molecular FormulaC29H47N3O4
Molecular Weight501.71 g/mol
Exact Mass501.36
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C29H47N3O4/c1-19(2)17-24(31-28(35)36-29(6,7)8)27(34)32(20(3)4)25(22-14-12-13-21(5)18-22)26(33)30-23-15-10-9-11-16-23/h12-14,18-20,23-25H,9-11,15-17H2,1-8H3,(H,30,33)(H,31,35)
InChIKeyIASSKQQCDQPWCP-UHFFFAOYSA-N
XLogP5.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
CID 18045911
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045973
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214925
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043813
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045910
tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046193
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046858
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060733
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)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068833
tert-butyl N-[4-amino-1-[tert-butyl-[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045913) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is IASSKQQCDQPWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O4/c1-19(2)17-24(31-28(35)36-29(6,7)8)27(34)32(20(3)4)25(22-14-12-13-21(5)18-22)26(33)30-23-15-10-9-11-16-23/h12-14,18-20,23-25H,9-11,15-17H2,1-8H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 501.71 g/mol, XLogP of 5.66, 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]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).