tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C28H33N3O6 — CID 18032551

IUPACtert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1
InChIInChI=1S/C28H33N3O6/c1-5-31(26(35)23(17-32)30-27(36)37-28(2,3)4)24(20-11-8-12-22(33)16-20)25(34)29-21-14-13-18-9-6-7-10-19(18)15-21/h6-16,23-24,32-33H,5,17H2,1-4H3,(H,29,34)(H,30,36)
InChIKeyILIFEKASOWOMCX-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.96
Rot. Bonds8

About tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032551) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032551
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Nametert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1
InChIInChI=1S/C28H33N3O6/c1-5-31(26(35)23(17-32)30-27(36)37-28(2,3)4)24(20-11-8-12-22(33)16-20)25(34)29-21-14-13-18-9-6-7-10-19(18)15-21/h6-16,23-24,32-33H,5,17H2,1-4H3,(H,29,34)(H,30,36)
InChIKeyILIFEKASOWOMCX-UHFFFAOYSA-N
XLogP3.96
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035401
tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037111
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056776
tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18035116
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043954
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034321
tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18034246
tert-butyl N-[1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035416
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034411
tert-butyl N-[3-hydroxy-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18036511
tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051646
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032551) is tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is ILIFEKASOWOMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-5-31(26(35)23(17-32)30-27(36)37-28(2,3)4)24(20-11-8-12-22(33)16-20)25(34)29-21-14-13-18-9-6-7-10-19(18)15-21/h6-16,23-24,32-33H,5,17H2,1-4H3,(H,29,34)(H,30,36).
What are the key properties of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 507.59 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).