tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H43N3O5 — CID 18045880

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H43N3O5/c1-9-10-15-27-23(31)22(19-13-11-12-14-21(19)30)29(18(4)5)24(32)20(16-17(2)3)28-25(33)34-26(6,7)8/h11-14,17-18,20,22,30H,9-10,15-16H2,1-8H3,(H,27,31)(H,28,33)
InChIKeyHTSOXTKIGJMLNZ-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.53
Rot. Bonds11

About tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045880) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18045880
Molecular FormulaC26H43N3O5
Molecular Weight477.65 g/mol
Exact Mass477.32
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H43N3O5/c1-9-10-15-27-23(31)22(19-13-11-12-14-21(19)30)29(18(4)5)24(32)20(16-17(2)3)28-25(33)34-26(6,7)8/h11-14,17-18,20,22,30H,9-10,15-16H2,1-8H3,(H,27,31)(H,28,33)
InChIKeyHTSOXTKIGJMLNZ-UHFFFAOYSA-N
XLogP4.53
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.53
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-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040180
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045310
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011682
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054145
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049017
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045910
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046090
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210497
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034645
tert-butyl N-[2-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017382
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047485
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045880) is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is HTSOXTKIGJMLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-9-10-15-27-23(31)22(19-13-11-12-14-21(19)30)29(18(4)5)24(32)20(16-17(2)3)28-25(33)34-26(6,7)8/h11-14,17-18,20,22,30H,9-10,15-16H2,1-8H3,(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 4.53, 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-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).