tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H43N3O5 — CID 18215596

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(C(C(=O)NC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2C)ccc1O
InChIInChI=1S/C31H43N3O5/c1-19-17-24(19)34(26(27(36)33-30(3,4)5)22-14-15-25(35)20(2)16-22)28(37)23(18-21-12-10-9-11-13-21)32-29(38)39-31(6,7)8/h9-16,19,23-24,26,35H,17-18H2,1-8H3,(H,32,38)(H,33,36)
InChIKeyDYKWKQDPEUXNNL-UHFFFAOYSA-N
MW537.70 g/mol
LogP5.03
Rot. Bonds8

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215596) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18215596
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(C(C(=O)NC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2C)ccc1O
InChIInChI=1S/C31H43N3O5/c1-19-17-24(19)34(26(27(36)33-30(3,4)5)22-14-15-25(35)20(2)16-22)28(37)23(18-21-12-10-9-11-13-21)32-29(38)39-31(6,7)8/h9-16,19,23-24,26,35H,17-18H2,1-8H3,(H,32,38)(H,33,36)
InChIKeyDYKWKQDPEUXNNL-UHFFFAOYSA-N
XLogP5.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate 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

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215598
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069509
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069459
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213031
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069513
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069219
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069399
methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18214184
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-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069465
tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate
CID 18035270
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215596) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cc(C(C(=O)NC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2C)ccc1O.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is DYKWKQDPEUXNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-19-17-24(19)34(26(27(36)33-30(3,4)5)22-14-15-25(35)20(2)16-22)28(37)23(18-21-12-10-9-11-13-21)32-29(38)39-31(6,7)8/h9-16,19,23-24,26,35H,17-18H2,1-8H3,(H,32,38)(H,33,36).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 537.70 g/mol, XLogP of 5.03, 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-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).