ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate

C40H46N2O5 — CID 18393256

IUPACethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)CN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C40H46N2O5/c1-4-46-38(43)36(25-20-31-14-8-5-9-15-31)28-42(27-30(2)3)40(45)41-37(39(44)47-29-33-16-10-6-11-17-33)26-32-21-23-35(24-22-32)34-18-12-7-13-19-34/h5-19,21-24,30,36-37H,4,20,25-29H2,1-3H3,(H,41,45)/t36?,37-/m0/s1
InChIKeyAEEWARNXBHRWGB-RWXFGYRSSA-N
MW634.82 g/mol
LogP7.49
Rot. Bonds16

About ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate

ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate (PubChem CID 18393256) has the molecular formula C40H46N2O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
PubChem CID18393256
Molecular FormulaC40H46N2O5
Molecular Weight634.82 g/mol
Exact Mass634.34
IUPAC Nameethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)CN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C40H46N2O5/c1-4-46-38(43)36(25-20-31-14-8-5-9-15-31)28-42(27-30(2)3)40(45)41-37(39(44)47-29-33-16-10-6-11-17-33)26-32-21-23-35(24-22-32)34-18-12-7-13-19-34/h5-19,21-24,30,36-37H,4,20,25-29H2,1-3H3,(H,41,45)/t36?,37-/m0/s1
InChIKeyAEEWARNXBHRWGB-RWXFGYRSSA-N
XLogP7.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
tert-butyl 5-methyl-2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]hexanoate
CID 18393259
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
(2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393236
benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 23446440
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
2-[[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl-(2-methylpropyl)amino]methyl]-6-phenylhexanoic acid
CID 57220983
(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259828
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate (CID 18393256) is ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)CN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?
The InChIKey is AEEWARNXBHRWGB-RWXFGYRSSA-N. The full InChI is InChI=1S/C40H46N2O5/c1-4-46-38(43)36(25-20-31-14-8-5-9-15-31)28-42(27-30(2)3)40(45)41-37(39(44)47-29-33-16-10-6-11-17-33)26-32-21-23-35(24-22-32)34-18-12-7-13-19-34/h5-19,21-24,30,36-37H,4,20,25-29H2,1-3H3,(H,41,45)/t36?,37-/m0/s1.
What are the key properties of ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate has a molecular weight of 634.82 g/mol, XLogP of 7.49, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate is sourced from PubChem (CID 18393256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).