ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate

C29H47N3O6 — CID 18023031

IUPACethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1c(C)cccc1C
InChIInChI=1S/C29H47N3O6/c1-10-18-32(27(35)24(19(4)11-2)31-28(36)38-29(7,8)9)25(23-20(5)14-13-15-21(23)6)26(34)30-17-16-22(33)37-12-3/h13-15,19,24-25H,10-12,16-18H2,1-9H3,(H,30,34)(H,31,36)
InChIKeyRUEPBZAZBBPAES-UHFFFAOYSA-N
MW533.71 g/mol
LogP4.59
Rot. Bonds13

About ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate

ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate (PubChem CID 18023031) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
PubChem CID18023031
Molecular FormulaC29H47N3O6
Molecular Weight533.71 g/mol
Exact Mass533.35
IUPAC Nameethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1c(C)cccc1C
InChIInChI=1S/C29H47N3O6/c1-10-18-32(27(35)24(19(4)11-2)31-28(36)38-29(7,8)9)25(23-20(5)14-13-15-21(23)6)26(34)30-17-16-22(33)37-12-3/h13-15,19,24-25H,10-12,16-18H2,1-9H3,(H,30,34)(H,31,36)
InChIKeyRUEPBZAZBBPAES-UHFFFAOYSA-N
XLogP4.59
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(2,6-dimethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18025596
ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18022836
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18022956
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate
CID 18026421
methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18022747
ethyl 3-[[2-(2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]propanoate
CID 18011421
ethyl 3-[[2-(3-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
CID 18024861
ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18025431
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025013
ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18026121
ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 18021096
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025014

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate (CID 18023031) is ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate is CCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1c(C)cccc1C.
What is the InChIKey of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate?
The InChIKey is RUEPBZAZBBPAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-10-18-32(27(35)24(19(4)11-2)31-28(36)38-29(7,8)9)25(23-20(5)14-13-15-21(23)6)26(34)30-17-16-22(33)37-12-3/h13-15,19,24-25H,10-12,16-18H2,1-9H3,(H,30,34)(H,31,36).
What are the key properties of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate?
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate has a molecular weight of 533.71 g/mol, XLogP of 4.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18023031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).