tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

C29H47N3O4 — CID 18019993

IUPACtert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
InChIInChI=1S/C29H47N3O4/c1-20(2)13-16-22(4)32(25(33)19-30-28(35)36-29(5,6)7)26(23-17-14-21(3)15-18-23)27(34)31-24-11-9-8-10-12-24/h14-15,17-18,20,22,24,26H,8-13,16,19H2,1-7H3,(H,30,35)(H,31,34)
InChIKeyXOXPDUQDBPAJMB-UHFFFAOYSA-N
MW501.71 g/mol
LogP5.66
Rot. Bonds10

About tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019993) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID18019993
Molecular FormulaC29H47N3O4
Molecular Weight501.71 g/mol
Exact Mass501.36
IUPAC Nametert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
InChIInChI=1S/C29H47N3O4/c1-20(2)13-16-22(4)32(25(33)19-30-28(35)36-29(5,6)7)26(23-17-14-21(3)15-18-23)27(34)31-24-11-9-8-10-12-24/h14-15,17-18,20,22,24,26H,8-13,16,19H2,1-7H3,(H,30,35)(H,31,34)
InChIKeyXOXPDUQDBPAJMB-UHFFFAOYSA-N
XLogP5.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020113
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018568
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054193
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019995
methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020167
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025723
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015523
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015343
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014338
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015313
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017424
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019993) is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is XOXPDUQDBPAJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O4/c1-20(2)13-16-22(4)32(25(33)19-30-28(35)36-29(5,6)7)26(23-17-14-21(3)15-18-23)27(34)31-24-11-9-8-10-12-24/h14-15,17-18,20,22,24,26H,8-13,16,19H2,1-7H3,(H,30,35)(H,31,34).
What are the key properties of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 501.71 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).