methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate

C29H34N4O8 — CID 134866197

IUPACmethyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
SMILESCCOc1ccc(CC(C(=O)OC)N(CCNC(=O)OCc2ccccc2)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H34N4O8/c1-4-40-23-12-10-21(11-13-23)16-24(27(36)39-3)33(25(34)18-32-17-20(2)26(35)31-28(32)37)15-14-30-29(38)41-19-22-8-6-5-7-9-22/h5-13,17,24H,4,14-16,18-19H2,1-3H3,(H,30,38)(H,31,35,37)
InChIKeyAVVVSPBHCYGPFN-UHFFFAOYSA-N
MW566.61 g/mol
LogP1.78
Rot. Bonds13

About methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate

methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate (PubChem CID 134866197) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
PubChem CID134866197
Molecular FormulaC29H34N4O8
Molecular Weight566.61 g/mol
Exact Mass566.24
IUPAC Namemethyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
SMILESCCOc1ccc(CC(C(=O)OC)N(CCNC(=O)OCc2ccccc2)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H34N4O8/c1-4-40-23-12-10-21(11-13-23)16-24(27(36)39-3)33(25(34)18-32-17-20(2)26(35)31-28(32)37)15-14-30-29(38)41-19-22-8-6-5-7-9-22/h5-13,17,24H,4,14-16,18-19H2,1-3H3,(H,30,38)(H,31,35,37)
InChIKeyAVVVSPBHCYGPFN-UHFFFAOYSA-N
XLogP1.78
TPSA149.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
CID 134866198
N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 101014703
(2S)-3-(1-formylindol-3-yl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 102121183
benzyl N-[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 102123003
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 59322115
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate
CID 25266096
(2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 25034631
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 56642546

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate?
The IUPAC name of methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate (CID 134866197) is methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate is CCOc1ccc(CC(C(=O)OC)N(CCNC(=O)OCc2ccccc2)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate?
The InChIKey is AVVVSPBHCYGPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O8/c1-4-40-23-12-10-21(11-13-23)16-24(27(36)39-3)33(25(34)18-32-17-20(2)26(35)31-28(32)37)15-14-30-29(38)41-19-22-8-6-5-7-9-22/h5-13,17,24H,4,14-16,18-19H2,1-3H3,(H,30,38)(H,31,35,37).
What are the key properties of methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate?
methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate has a molecular weight of 566.61 g/mol, XLogP of 1.78, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate is sourced from PubChem (CID 134866197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).