tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate

C37H54N4O7 — CID 18064265

IUPACtert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1
InChIInChI=1S/C37H54N4O7/c1-9-11-23-41(33(44)28(21-22-30(38)42)40-35(46)48-37(6,7)8)31(27-19-17-25(10-2)18-20-27)32(43)39-29(34(45)47-36(3,4)5)24-26-15-13-12-14-16-26/h12-20,28-29,31H,9-11,21-24H2,1-8H3,(H2,38,42)(H,39,43)(H,40,46)
InChIKeyRPYWIIBAJLTGFJ-UHFFFAOYSA-N
MW666.86 g/mol
LogP5.15
Rot. Bonds16

About tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18064265) has the molecular formula C37H54N4O7 and a molecular weight of 666.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID18064265
Molecular FormulaC37H54N4O7
Molecular Weight666.86 g/mol
Exact Mass666.40
IUPAC Nametert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate
SMILESCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1
InChIInChI=1S/C37H54N4O7/c1-9-11-23-41(33(44)28(21-22-30(38)42)40-35(46)48-37(6,7)8)31(27-19-17-25(10-2)18-20-27)32(43)39-29(34(45)47-36(3,4)5)24-26-15-13-12-14-16-26/h12-20,28-29,31H,9-11,21-24H2,1-8H3,(H2,38,42)(H,39,43)(H,40,46)
InChIKeyRPYWIIBAJLTGFJ-UHFFFAOYSA-N
XLogP5.15
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18066155
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18065495
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18066140
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18053375
tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029975
tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18047015
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18054770
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066249
tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18025505
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18212202
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18052790
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18064265) is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate is CCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is RPYWIIBAJLTGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O7/c1-9-11-23-41(33(44)28(21-22-30(38)42)40-35(46)48-37(6,7)8)31(27-19-17-25(10-2)18-20-27)32(43)39-29(34(45)47-36(3,4)5)24-26-15-13-12-14-16-26/h12-20,28-29,31H,9-11,21-24H2,1-8H3,(H2,38,42)(H,39,43)(H,40,46).
What are the key properties of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 666.86 g/mol, XLogP of 5.15, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18064265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).