tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H41N3O5 — CID 18214846

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C29H41N3O5/c1-19(2)32(24(25(34)31-28(3,4)5)21-14-16-22(33)17-15-21)26(35)23(18-20-12-10-9-11-13-20)30-27(36)37-29(6,7)8/h9-17,19,23-24,33H,18H2,1-8H3,(H,30,36)(H,31,34)
InChIKeyAPNOJTHROVDEQK-UHFFFAOYSA-N
MW511.66 g/mol
LogP4.72
Rot. Bonds8

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18214846) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18214846
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C29H41N3O5/c1-19(2)32(24(25(34)31-28(3,4)5)21-14-16-22(33)17-15-21)26(35)23(18-20-12-10-9-11-13-20)30-27(36)37-29(6,7)8/h9-17,19,23-24,33H,18H2,1-8H3,(H,30,36)(H,31,34)
InChIKeyAPNOJTHROVDEQK-UHFFFAOYSA-N
XLogP4.72
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18214859
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18068675
tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
CID 18057365
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057264
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211771
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214822
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214757
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214987
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
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217426
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215415
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18214846) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is APNOJTHROVDEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-19(2)32(24(25(34)31-28(3,4)5)21-14-16-22(33)17-15-21)26(35)23(18-20-12-10-9-11-13-20)30-27(36)37-29(6,7)8/h9-17,19,23-24,33H,18H2,1-8H3,(H,30,36)(H,31,34).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18214846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).