tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C28H46N4O6 — CID 18053922

IUPACtert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(O)c1
InChIInChI=1S/C28H46N4O6/c1-6-8-10-12-17-32(26(36)22(19-23(29)34)31-27(37)38-28(3,4)5)24(20-14-13-15-21(33)18-20)25(35)30-16-11-9-7-2/h13-15,18,22,24,33H,6-12,16-17,19H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)
InChIKeyZYLPANHCOHRTHV-UHFFFAOYSA-N
MW534.70 g/mol
LogP3.92
Rot. Bonds16

About tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053922) has the molecular formula C28H46N4O6 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18053922
Molecular FormulaC28H46N4O6
Molecular Weight534.70 g/mol
Exact Mass534.34
IUPAC Nametert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(O)c1
InChIInChI=1S/C28H46N4O6/c1-6-8-10-12-17-32(26(36)22(19-23(29)34)31-27(37)38-28(3,4)5)24(20-14-13-15-21(33)18-20)25(35)30-16-11-9-7-2/h13-15,18,22,24,33H,6-12,16-17,19H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37)
InChIKeyZYLPANHCOHRTHV-UHFFFAOYSA-N
XLogP3.92
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054702
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054783
tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053925
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-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053923
tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052750
tert-butyl N-[4-amino-1,4-dioxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]butan-2-yl]carbamate
CID 18051282
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051372
ethyl 3-[[2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18036831
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041950
tert-butyl N-[4-amino-1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052872
tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053922) is tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is ZYLPANHCOHRTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O6/c1-6-8-10-12-17-32(26(36)22(19-23(29)34)31-27(37)38-28(3,4)5)24(20-14-13-15-21(33)18-20)25(35)30-16-11-9-7-2/h13-15,18,22,24,33H,6-12,16-17,19H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37).
What are the key properties of tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 534.70 g/mol, XLogP of 3.92, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).