benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate

C55H52N2O8 — CID 168763780

IUPACbenzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
SMILESO=C(N[C@@H](Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)N[C@@H](Cc1ccc(CCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C55H52N2O8/c58-50-31-28-46(35-52(50)63-37-42-20-10-3-11-21-42)32-48(57-55(61)65-39-44-24-14-5-15-25-44)53(59)56-49(54(60)64-38-43-22-12-4-13-23-43)33-45-27-30-47(29-26-40-16-6-1-7-17-40)51(34-45)62-36-41-18-8-2-9-19-41/h1-25,27-28,30-31,34-35,48-49,58H,26,29,32-33,36-39H2,(H,56,59)(H,57,61)/t48-,49-/m0/s1
InChIKeyNFOHENQDNVTTTG-GTMCEHENSA-N
MW869.03 g/mol
LogP9.64
Rot. Bonds21

About benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate

benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate (PubChem CID 168763780) has the molecular formula C55H52N2O8 and a molecular weight of 869.03 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
PubChem CID168763780
Molecular FormulaC55H52N2O8
Molecular Weight869.03 g/mol
Exact Mass868.37
IUPAC Namebenzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
SMILESO=C(N[C@@H](Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)N[C@@H](Cc1ccc(CCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C55H52N2O8/c58-50-31-28-46(35-52(50)63-37-42-20-10-3-11-21-42)32-48(57-55(61)65-39-44-24-14-5-15-25-44)53(59)56-49(54(60)64-38-43-22-12-4-13-23-43)33-45-27-30-47(29-26-40-16-6-1-7-17-40)51(34-45)62-36-41-18-8-2-9-19-41/h1-25,27-28,30-31,34-35,48-49,58H,26,29,32-33,36-39H2,(H,56,59)(H,57,61)/t48-,49-/m0/s1
InChIKeyNFOHENQDNVTTTG-GTMCEHENSA-N
XLogP9.64
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.03
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate
CID 165116906
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
CID 71217588
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 168763796
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 165116866
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate (CID 168763780) is benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate is O=C(N[C@@H](Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)N[C@@H](Cc1ccc(CCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate?
The InChIKey is NFOHENQDNVTTTG-GTMCEHENSA-N. The full InChI is InChI=1S/C55H52N2O8/c58-50-31-28-46(35-52(50)63-37-42-20-10-3-11-21-42)32-48(57-55(61)65-39-44-24-14-5-15-25-44)53(59)56-49(54(60)64-38-43-22-12-4-13-23-43)33-45-27-30-47(29-26-40-16-6-1-7-17-40)51(34-45)62-36-41-18-8-2-9-19-41/h1-25,27-28,30-31,34-35,48-49,58H,26,29,32-33,36-39H2,(H,56,59)(H,57,61)/t48-,49-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate?
benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate has a molecular weight of 869.03 g/mol, XLogP of 9.64, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 168763780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).