tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate

C24H36N4O6 — CID 18050725

IUPACtert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C24H36N4O6/c1-5-6-13-26-21(31)20(16-9-7-8-10-18(16)29)28(15-11-12-15)22(32)17(14-19(25)30)27-23(33)34-24(2,3)4/h7-10,15,17,20,29H,5-6,11-14H2,1-4H3,(H2,25,30)(H,26,31)(H,27,33)
InChIKeyLXNBTAIZSFIXNF-UHFFFAOYSA-N
MW476.57 g/mol
LogP2.11
Rot. Bonds11

About tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050725) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18050725
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Nametert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C24H36N4O6/c1-5-6-13-26-21(31)20(16-9-7-8-10-18(16)29)28(15-11-12-15)22(32)17(14-19(25)30)27-23(33)34-24(2,3)4/h7-10,15,17,20,29H,5-6,11-14H2,1-4H3,(H2,25,30)(H,26,31)(H,27,33)
InChIKeyLXNBTAIZSFIXNF-UHFFFAOYSA-N
XLogP2.11
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050727
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215057
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050860
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068965
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051295
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050730
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054145
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016525
tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051868
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050877
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063460
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050725) is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is LXNBTAIZSFIXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-5-6-13-26-21(31)20(16-9-7-8-10-18(16)29)28(15-11-12-15)22(32)17(14-19(25)30)27-23(33)34-24(2,3)4/h7-10,15,17,20,29H,5-6,11-14H2,1-4H3,(H2,25,30)(H,26,31)(H,27,33).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 476.57 g/mol, XLogP of 2.11, 11 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-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).