tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C26H41N3O5 — CID 18012132

IUPACtert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C26H41N3O5/c1-7-8-9-16-27-23(31)21(20-15-10-12-17(2)22(20)30)29(19-13-11-14-19)24(32)18(3)28-25(33)34-26(4,5)6/h10,12,15,18-19,21,30H,7-9,11,13-14,16H2,1-6H3,(H,27,31)(H,28,33)
InChIKeySQNVSGSAVNZTBB-UHFFFAOYSA-N
MW475.63 g/mol
LogP4.34
Rot. Bonds10

About tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012132) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18012132
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Nametert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C26H41N3O5/c1-7-8-9-16-27-23(31)21(20-15-10-12-17(2)22(20)30)29(19-13-11-14-19)24(32)18(3)28-25(33)34-26(4,5)6/h10,12,15,18-19,21,30H,7-9,11,13-14,16H2,1-6H3,(H,27,31)(H,28,33)
InChIKeySQNVSGSAVNZTBB-UHFFFAOYSA-N
XLogP4.34
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18011020
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056590
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013842
tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039522
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067990
tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012222
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014695
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023560
tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18017828
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023590
tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012139
tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012132) is tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SQNVSGSAVNZTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-7-8-9-16-27-23(31)21(20-15-10-12-17(2)22(20)30)29(19-13-11-14-19)24(32)18(3)28-25(33)34-26(4,5)6/h10,12,15,18-19,21,30H,7-9,11,13-14,16H2,1-6H3,(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).