tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

C25H39N3O5 — CID 18033387

IUPACtert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1
InChIInChI=1S/C25H39N3O5/c1-7-9-10-15-26-22(30)21(19-13-11-18(3)12-14-19)28(16-8-2)23(31)20(17-29)27-24(32)33-25(4,5)6/h8,11-14,20-21,29H,2,7,9-10,15-17H2,1,3-6H3,(H,26,30)(H,27,32)
InChIKeyLIHUGVZNMVGSIE-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.24
Rot. Bonds12

About tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18033387) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18033387
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Nametert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1
InChIInChI=1S/C25H39N3O5/c1-7-9-10-15-26-22(30)21(19-13-11-18(3)12-14-19)28(16-8-2)23(31)20(17-29)27-24(32)33-25(4,5)6/h8,11-14,20-21,29H,2,7,9-10,15-17H2,1,3-6H3,(H,26,30)(H,27,32)
InChIKeyLIHUGVZNMVGSIE-UHFFFAOYSA-N
XLogP3.24
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033462
tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035382
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18067617
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033400
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035380
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056382
tert-butyl N-[2-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016285
methyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18036247
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044890
tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058467
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035757
methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]acetate
CID 18033562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (CID 18033387) is tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LIHUGVZNMVGSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-7-9-10-15-26-22(30)21(19-13-11-18(3)12-14-19)28(16-8-2)23(31)20(17-29)27-24(32)33-25(4,5)6/h8,11-14,20-21,29H,2,7,9-10,15-17H2,1,3-6H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 461.60 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).