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

C26H43N3O5 — CID 18013467

IUPACtert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(O)cc1)N(CCCCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O5/c1-7-9-11-17-27-23(31)22(20-13-15-21(30)16-14-20)29(18-12-10-8-2)24(32)19(3)28-25(33)34-26(4,5)6/h13-16,19,22,30H,7-12,17-18H2,1-6H3,(H,27,31)(H,28,33)
InChIKeyYLCMEQIIOYIWRL-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.67
Rot. Bonds13

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

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013467) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18013467
Molecular FormulaC26H43N3O5
Molecular Weight477.65 g/mol
Exact Mass477.32
IUPAC Nametert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(O)cc1)N(CCCCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O5/c1-7-9-11-17-27-23(31)22(20-13-15-21(30)16-14-20)29(18-12-10-8-2)24(32)19(3)28-25(33)34-26(4,5)6/h13-16,19,22,30H,7-12,17-18H2,1-6H3,(H,27,31)(H,28,33)
InChIKeyYLCMEQIIOYIWRL-UHFFFAOYSA-N
XLogP4.67
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.67
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-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013435
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013466
tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010332
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014095
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014215
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025435
methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18014587
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059065
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011487
methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18014677
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013615
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (CID 18013467) is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(O)cc1)N(CCCCC)C(=O)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]-pentylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YLCMEQIIOYIWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-7-9-11-17-27-23(31)22(20-13-15-21(30)16-14-20)29(18-12-10-8-2)24(32)19(3)28-25(33)34-26(4,5)6/h13-16,19,22,30H,7-12,17-18H2,1-6H3,(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 4.67, 13 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]-pentylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).