tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H37N3O6 — CID 18039604

IUPACtert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C27H37N3O6/c1-18(2)22(29-26(34)36-27(3,4)5)25(33)30(16-17-31)23(19-10-8-7-9-11-19)24(32)28-20-12-14-21(35-6)15-13-20/h7-15,18,22-23,31H,16-17H2,1-6H3,(H,28,32)(H,29,34)
InChIKeyAHAMEFBYWNHLRR-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.75
Rot. Bonds10

About tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039604) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039604
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nametert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C27H37N3O6/c1-18(2)22(29-26(34)36-27(3,4)5)25(33)30(16-17-31)23(19-10-8-7-9-11-19)24(32)28-20-12-14-21(35-6)15-13-20/h7-15,18,22-23,31H,16-17H2,1-6H3,(H,28,32)(H,29,34)
InChIKeyAHAMEFBYWNHLRR-UHFFFAOYSA-N
XLogP3.75
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039694
tert-butyl N-[1-[butyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041314
tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039034
tert-butyl N-[1-[butan-2-yl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041599
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022534
tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043084
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214256
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042619
tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041419
tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038209
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043159
tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039604) is tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccccc2)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AHAMEFBYWNHLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-18(2)22(29-26(34)36-27(3,4)5)25(33)30(16-17-31)23(19-10-8-7-9-11-19)24(32)28-20-12-14-21(35-6)15-13-20/h7-15,18,22-23,31H,16-17H2,1-6H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).