tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C27H37N3O6 — CID 18066459

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C27H37N3O6/c1-26(2,3)29-23(33)22(18-9-8-10-20(32)16-18)30(7)24(34)21(28-25(35)36-27(4,5)6)15-17-11-13-19(31)14-12-17/h8-14,16,21-22,31-32H,15H2,1-7H3,(H,28,35)(H,29,33)
InChIKeyRZLCUWHMPVIQBH-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.65
Rot. Bonds7

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18066459) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID18066459
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C27H37N3O6/c1-26(2,3)29-23(33)22(18-9-8-10-20(32)16-18)30(7)24(34)21(28-25(35)36-27(4,5)6)15-17-11-13-19(31)14-12-17/h8-14,16,21-22,31-32H,15H2,1-7H3,(H,28,35)(H,29,33)
InChIKeyRZLCUWHMPVIQBH-UHFFFAOYSA-N
XLogP3.65
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 18066462
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18032270
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066743
tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate
CID 18066530
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214846
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066529
methyl 2-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18067042
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066939
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210061
methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate
CID 18066562
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18211128
tert-butyl 2-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18209997

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18066459) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is RZLCUWHMPVIQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-26(2,3)29-23(33)22(18-9-8-10-20(32)16-18)30(7)24(34)21(28-25(35)36-27(4,5)6)15-17-11-13-19(31)14-12-17/h8-14,16,21-22,31-32H,15H2,1-7H3,(H,28,35)(H,29,33).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 3.65, 7 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-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18066459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).