tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H41N3O5 — CID 18215132

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C30H41N3O5/c1-5-6-19-31-27(35)26(22-15-17-24(34)18-16-22)33(23-13-10-14-23)28(36)25(20-21-11-8-7-9-12-21)32-29(37)38-30(2,3)4/h7-9,11-12,15-18,23,25-26,34H,5-6,10,13-14,19-20H2,1-4H3,(H,31,35)(H,32,37)
InChIKeyGEALMQHRSZLNAR-UHFFFAOYSA-N
MW523.67 g/mol
LogP4.87
Rot. Bonds11

About tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215132) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18215132
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C30H41N3O5/c1-5-6-19-31-27(35)26(22-15-17-24(34)18-16-22)33(23-13-10-14-23)28(36)25(20-21-11-8-7-9-12-21)32-29(37)38-30(2,3)4/h7-9,11-12,15-18,23,25-26,34H,5-6,10,13-14,19-20H2,1-4H3,(H,31,35)(H,32,37)
InChIKeyGEALMQHRSZLNAR-UHFFFAOYSA-N
XLogP4.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.87
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-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214052
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067960
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215312
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069025
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068965
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215057
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068980
tert-butyl N-[1-[cyclopropyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067872
tert-butyl N-[1-[cyclobutyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068951
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033700
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067840
tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069038

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215132) is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GEALMQHRSZLNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-5-6-19-31-27(35)26(22-15-17-24(34)18-16-22)33(23-13-10-14-23)28(36)25(20-21-11-8-7-9-12-21)32-29(37)38-30(2,3)4/h7-9,11-12,15-18,23,25-26,34H,5-6,10,13-14,19-20H2,1-4H3,(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 523.67 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).