tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H41N3O5 — CID 18043677

IUPACtert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(O)cc1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H41N3O5/c1-8-9-10-15-26-22(30)21(18-11-13-19(29)14-12-18)28(7)23(31)20(16-17(2)3)27-24(32)33-25(4,5)6/h11-14,17,20-21,29H,8-10,15-16H2,1-7H3,(H,26,30)(H,27,32)
InChIKeyCWGRUEFAPAYDHW-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.14
Rot. Bonds11

About tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18043677) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18043677
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Nametert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(O)cc1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H41N3O5/c1-8-9-10-15-26-22(30)21(18-11-13-19(29)14-12-18)28(7)23(31)20(16-17(2)3)27-24(32)33-25(4,5)6/h11-14,17,20-21,29H,8-10,15-16H2,1-7H3,(H,26,30)(H,27,32)
InChIKeyCWGRUEFAPAYDHW-UHFFFAOYSA-N
XLogP4.14
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.14
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-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066537
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037122
methyl 2-[[2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18048817
tert-butyl N-[4-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopentan-2-yl]carbamate
CID 18045642
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066535
tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18032187
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049152
tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048806
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 18066462
tert-butyl N-[1-[butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047082
tert-butyl N-[1-[ethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055362
methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
CID 18045682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18043677) is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(O)cc1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CWGRUEFAPAYDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-8-9-10-15-26-22(30)21(18-11-13-19(29)14-12-18)28(7)23(31)20(16-17(2)3)27-24(32)33-25(4,5)6/h11-14,17,20-21,29H,8-10,15-16H2,1-7H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 463.62 g/mol, XLogP of 4.14, 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-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18043677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).