tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate

C22H35N3O5 — CID 18016840

IUPACtert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1)N(CCO)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-6-7-11-23-20(28)19(17-10-8-9-16(2)14-17)25(12-13-26)18(27)15-24-21(29)30-22(3,4)5/h8-10,14,19,26H,6-7,11-13,15H2,1-5H3,(H,23,28)(H,24,29)
InChIKeyHSXDWZZPDLRWIJ-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.30
Rot. Bonds10

About tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (PubChem CID 18016840) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
PubChem CID18016840
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nametert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1)N(CCO)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-6-7-11-23-20(28)19(17-10-8-9-16(2)14-17)25(12-13-26)18(27)15-24-21(29)30-22(3,4)5/h8-10,14,19,26H,6-7,11-13,15H2,1-5H3,(H,23,28)(H,24,29)
InChIKeyHSXDWZZPDLRWIJ-UHFFFAOYSA-N
XLogP2.30
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018552
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015415
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011142
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019124
tert-butyl N-[2-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015987
tert-butyl N-[2-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020665
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019405
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015700
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022542
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017129
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019242
tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (CID 18016840) is tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is CCCCNC(=O)C(c1cccc(C)c1)N(CCO)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
The InChIKey is HSXDWZZPDLRWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-6-7-11-23-20(28)19(17-10-8-9-16(2)14-17)25(12-13-26)18(27)15-24-21(29)30-22(3,4)5/h8-10,14,19,26H,6-7,11-13,15H2,1-5H3,(H,23,28)(H,24,29).
What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).