tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate

C34H49N3O7 — CID 18034385

IUPACtert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C
InChIInChI=1S/C34H49N3O7/c1-10-18-37(30(40)27(21-38)36-32(42)44-34(7,8)9)28(25-17-16-22(2)19-23(25)3)29(39)35-26(31(41)43-33(4,5)6)20-24-14-12-11-13-15-24/h11-17,19,26-28,38H,10,18,20-21H2,1-9H3,(H,35,39)(H,36,42)
InChIKeyOCWLYIPHWYPCBZ-UHFFFAOYSA-N
MW611.78 g/mol
LogP4.54
Rot. Bonds12

About tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18034385) has the molecular formula C34H49N3O7 and a molecular weight of 611.78 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID18034385
Molecular FormulaC34H49N3O7
Molecular Weight611.78 g/mol
Exact Mass611.36
IUPAC Nametert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C
InChIInChI=1S/C34H49N3O7/c1-10-18-37(30(40)27(21-38)36-32(42)44-34(7,8)9)28(25-17-16-22(2)19-23(25)3)29(39)35-26(31(41)43-33(4,5)6)20-24-14-12-11-13-15-24/h11-17,19,26-28,38H,10,18,20-21H2,1-9H3,(H,35,39)(H,36,42)
InChIKeyOCWLYIPHWYPCBZ-UHFFFAOYSA-N
XLogP4.54
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.78
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[[2-[butyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18035810
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18034220
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-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate
CID 18032390
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214672
tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate
CID 18037235
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18068420
tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18037385
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216091
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 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18037505
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18033365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate (CID 18034385) is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate is CCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is OCWLYIPHWYPCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O7/c1-10-18-37(30(40)27(21-38)36-32(42)44-34(7,8)9)28(25-17-16-22(2)19-23(25)3)29(39)35-26(31(41)43-33(4,5)6)20-24-14-12-11-13-15-24/h11-17,19,26-28,38H,10,18,20-21H2,1-9H3,(H,35,39)(H,36,42).
What are the key properties of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 611.78 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18034385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).