tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate

C33H49N3O5 — CID 20668311

IUPACtert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate
SMILESCC(Cc1ccc(O)c(C(C)(C)C)c1)NC(=O)C(C(C)C)N(C)C(=O)[C@H](C)N(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C33H49N3O5/c1-21(2)28(29(38)34-22(3)19-24-17-18-27(37)26(20-24)32(5,6)7)35(11)30(39)23(4)36(25-15-13-12-14-16-25)31(40)41-33(8,9)10/h12-18,20-23,28,37H,19H2,1-11H3,(H,34,38)/t22?,23-,28?/m0/s1
InChIKeyOWLJXFLQEQNLFM-CBQRAPNFSA-N
MW567.77 g/mol
LogP6.05
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate

tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate (PubChem CID 20668311) has the molecular formula C33H49N3O5 and a molecular weight of 567.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate
PubChem CID20668311
Molecular FormulaC33H49N3O5
Molecular Weight567.77 g/mol
Exact Mass567.37
IUPAC Nametert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate
SMILESCC(Cc1ccc(O)c(C(C)(C)C)c1)NC(=O)C(C(C)C)N(C)C(=O)[C@H](C)N(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C33H49N3O5/c1-21(2)28(29(38)34-22(3)19-24-17-18-27(37)26(20-24)32(5,6)7)35(11)30(39)23(4)36(25-15-13-12-14-16-25)31(40)41-33(8,9)10/h12-18,20-23,28,37H,19H2,1-11H3,(H,34,38)/t22?,23-,28?/m0/s1
InChIKeyOWLJXFLQEQNLFM-CBQRAPNFSA-N
XLogP6.05
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,3-dimethylbutanamide
CID 44583347
2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide
CID 87606099
benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate
CID 131722734
2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1,2,4-oxadiazol-5-yl)ethyl]-3-methylbutanamide
CID 86760901
(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(hydroxymethylamino)-1-oxopropan-2-yl]-N,3-dimethylbutanamide
CID 140538567
2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid
CID 88771555
(2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 66931180
tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate
CID 10257410
2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 24820151
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate (CID 20668311) is tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate is CC(Cc1ccc(O)c(C(C)(C)C)c1)NC(=O)C(C(C)C)N(C)C(=O)[C@H](C)N(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate?
The InChIKey is OWLJXFLQEQNLFM-CBQRAPNFSA-N. The full InChI is InChI=1S/C33H49N3O5/c1-21(2)28(29(38)34-22(3)19-24-17-18-27(37)26(20-24)32(5,6)7)35(11)30(39)23(4)36(25-15-13-12-14-16-25)31(40)41-33(8,9)10/h12-18,20-23,28,37H,19H2,1-11H3,(H,34,38)/t22?,23-,28?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate?
tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate has a molecular weight of 567.77 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-[1-(3-tert-butyl-4-hydroxyphenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-phenylcarbamate is sourced from PubChem (CID 20668311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).