benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate

C40H40N2O6 — CID 142664284

IUPACbenzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate
SMILESCC(C)CN(CC(O)C(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C40H40N2O6/c1-28(2)24-42(25-36(43)38(44)47-26-29-12-5-3-6-13-29)40(46)41-37(39(45)48-27-30-14-7-4-8-15-30)33-22-20-32(21-23-33)35-19-11-17-31-16-9-10-18-34(31)35/h3-23,28,36-37,43H,24-27H2,1-2H3,(H,41,46)/t36?,37-/m0/s1
InChIKeyMQXDFICUAQHUHO-RWXFGYRSSA-N
MW644.77 g/mol
LogP7.06
Rot. Bonds13

About benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate

benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate (PubChem CID 142664284) has the molecular formula C40H40N2O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate
PubChem CID142664284
Molecular FormulaC40H40N2O6
Molecular Weight644.77 g/mol
Exact Mass644.29
IUPAC Namebenzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate
SMILESCC(C)CN(CC(O)C(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C40H40N2O6/c1-28(2)24-42(25-36(43)38(44)47-26-29-12-5-3-6-13-29)40(46)41-37(39(45)48-27-30-14-7-4-8-15-30)33-22-20-32(21-23-33)35-19-11-17-31-16-9-10-18-34(31)35/h3-23,28,36-37,43H,24-27H2,1-2H3,(H,41,46)/t36?,37-/m0/s1
InChIKeyMQXDFICUAQHUHO-RWXFGYRSSA-N
XLogP7.06
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 70258122
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid
CID 67590158
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
tert-butyl 3-[[1-amino-2-hydroxy-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoate
CID 174399195
benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664234
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
CID 70258797
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 70255832
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259828
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate?
The IUPAC name of benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate (CID 142664284) is benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate.
What is the SMILES notation for benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate?
The canonical SMILES for benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate is CC(C)CN(CC(O)C(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate?
The InChIKey is MQXDFICUAQHUHO-RWXFGYRSSA-N. The full InChI is InChI=1S/C40H40N2O6/c1-28(2)24-42(25-36(43)38(44)47-26-29-12-5-3-6-13-29)40(46)41-37(39(45)48-27-30-14-7-4-8-15-30)33-22-20-32(21-23-33)35-19-11-17-31-16-9-10-18-34(31)35/h3-23,28,36-37,43H,24-27H2,1-2H3,(H,41,46)/t36?,37-/m0/s1.
What are the key properties of benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate?
benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate has a molecular weight of 644.77 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-3-[2-methylpropyl-[[(1S)-1-(4-naphthalen-1-ylphenyl)-2-oxo-2-phenylmethoxyethyl]carbamoyl]amino]propanoate is sourced from PubChem (CID 142664284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).