tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H37N3O6 — CID 18035684

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C27H37N3O6/c1-5-6-15-30(25(34)22(18-31)29-26(35)36-27(2,3)4)23(20-13-10-14-21(32)16-20)24(33)28-17-19-11-8-7-9-12-19/h7-14,16,22-23,31-32H,5-6,15,17-18H2,1-4H3,(H,28,33)(H,29,35)
InChIKeyUETUPCXJIGGKBB-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.26
Rot. Bonds11

About tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035684) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18035684
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C27H37N3O6/c1-5-6-15-30(25(34)22(18-31)29-26(35)36-27(2,3)4)23(20-13-10-14-21(32)16-20)24(33)28-17-19-11-8-7-9-12-19/h7-14,16,22-23,31-32H,5-6,15,17-18H2,1-4H3,(H,28,33)(H,29,35)
InChIKeyUETUPCXJIGGKBB-UHFFFAOYSA-N
XLogP3.26
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064184
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030554
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036404
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036914
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025994
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068174
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043949
tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18036251
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036989
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217086
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058979
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035684) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is UETUPCXJIGGKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-5-6-15-30(25(34)22(18-31)29-26(35)36-27(2,3)4)23(20-13-10-14-21(32)16-20)24(33)28-17-19-11-8-7-9-12-19/h7-14,16,22-23,31-32H,5-6,15,17-18H2,1-4H3,(H,28,33)(H,29,35).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 3.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).