tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

C28H47N3O5 — CID 18020770

IUPACtert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1
InChIInChI=1S/C28H47N3O5/c1-7-9-11-12-13-14-18-31(24(33)20-30-27(35)36-28(4,5)6)25(26(34)29-17-10-8-2)22-15-16-23(32)21(3)19-22/h15-16,19,25,32H,7-14,17-18,20H2,1-6H3,(H,29,34)(H,30,35)
InChIKeyMWMSTBFYJCHZPL-UHFFFAOYSA-N
MW505.70 g/mol
LogP5.37
Rot. Bonds15

About tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (PubChem CID 18020770) has the molecular formula C28H47N3O5 and a molecular weight of 505.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
PubChem CID18020770
Molecular FormulaC28H47N3O5
Molecular Weight505.70 g/mol
Exact Mass505.35
IUPAC Nametert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1
InChIInChI=1S/C28H47N3O5/c1-7-9-11-12-13-14-18-31(24(33)20-30-27(35)36-28(4,5)6)25(26(34)29-17-10-8-2)22-15-16-23(32)21(3)19-22/h15-16,19,25,32H,7-14,17-18,20H2,1-6H3,(H,29,34)(H,30,35)
InChIKeyMWMSTBFYJCHZPL-UHFFFAOYSA-N
XLogP5.37
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 55.37
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-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019343
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020778
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014215
tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016495
tert-butyl N-[2-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020665
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020723
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043570
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037870
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019351
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate
CID 18020736
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026470
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate (CID 18020770) is tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is CCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
The InChIKey is MWMSTBFYJCHZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O5/c1-7-9-11-12-13-14-18-31(24(33)20-30-27(35)36-28(4,5)6)25(26(34)29-17-10-8-2)22-15-16-23(32)21(3)19-22/h15-16,19,25,32H,7-14,17-18,20H2,1-6H3,(H,29,34)(H,30,35).
What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate has a molecular weight of 505.70 g/mol, XLogP of 5.37, 15 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-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).