tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate

C33H47N3O6 — CID 18017255

IUPACtert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate
SMILESCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C33H47N3O6/c1-10-16-36(27(37)21-34-31(40)42-33(7,8)9)28(25-18-22(2)17-23(3)19-25)29(38)35-26(30(39)41-32(4,5)6)20-24-14-12-11-13-15-24/h11-15,17-19,26,28H,10,16,20-21H2,1-9H3,(H,34,40)(H,35,38)
InChIKeyZHAWJGVQSRZDSF-UHFFFAOYSA-N
MW581.75 g/mol
LogP5.18
Rot. Bonds11

About tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18017255) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID18017255
Molecular FormulaC33H47N3O6
Molecular Weight581.75 g/mol
Exact Mass581.35
IUPAC Nametert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate
SMILESCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C33H47N3O6/c1-10-16-36(27(37)21-34-31(40)42-33(7,8)9)28(25-18-22(2)17-23(3)19-25)29(38)35-26(30(39)41-32(4,5)6)20-24-14-12-11-13-15-24/h11-15,17-19,26,28H,10,16,20-21H2,1-9H3,(H,34,40)(H,35,38)
InChIKeyZHAWJGVQSRZDSF-UHFFFAOYSA-N
XLogP5.18
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017249
tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18020450
tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18017000
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017129
tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18018695
tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18017375
tert-butyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18016820
tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18015290
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18034250
tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18019055
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017253
tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate
CID 18011480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate (CID 18017255) is tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate is CCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is ZHAWJGVQSRZDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-10-16-36(27(37)21-34-31(40)42-33(7,8)9)28(25-18-22(2)17-23(3)19-25)29(38)35-26(30(39)41-32(4,5)6)20-24-14-12-11-13-15-24/h11-15,17-19,26,28H,10,16,20-21H2,1-9H3,(H,34,40)(H,35,38).
What are the key properties of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 581.75 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18017255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).