tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

C29H48N4O6 — CID 18065905

IUPACtert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)cc1
InChIInChI=1S/C29H48N4O6/c1-6-8-10-11-12-20-33(25(26(36)31-19-9-7-2)21-13-15-22(34)16-14-21)27(37)23(17-18-24(30)35)32-28(38)39-29(3,4)5/h13-16,23,25,34H,6-12,17-20H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)
InChIKeyNPDOJADBMPZSAI-UHFFFAOYSA-N
MW548.73 g/mol
LogP4.31
Rot. Bonds17

About tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065905) has the molecular formula C29H48N4O6 and a molecular weight of 548.73 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18065905
Molecular FormulaC29H48N4O6
Molecular Weight548.73 g/mol
Exact Mass548.36
IUPAC Nametert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)cc1
InChIInChI=1S/C29H48N4O6/c1-6-8-10-11-12-20-33(25(26(36)31-19-9-7-2)21-13-15-22(34)16-14-21)27(37)23(17-18-24(30)35)32-28(38)39-29(3,4)5/h13-16,23,25,34H,6-12,17-20H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)
InChIKeyNPDOJADBMPZSAI-UHFFFAOYSA-N
XLogP4.31
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 54.31
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-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-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-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062487
tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065903
tert-butyl N-[5-amino-1-[butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064165
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066145
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065908
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030565
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059065
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051372
tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064722
tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062457
tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066326
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065455

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18065905) is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is NPDOJADBMPZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O6/c1-6-8-10-11-12-20-33(25(26(36)31-19-9-7-2)21-13-15-22(34)16-14-21)27(37)23(17-18-24(30)35)32-28(38)39-29(3,4)5/h13-16,23,25,34H,6-12,17-20H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 548.73 g/mol, XLogP of 4.31, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).