[(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate

C62H56N2O7 — CID 59071610

IUPAC[(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)OC(=O)C(OC(=O)c1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C62H56N2O7/c1-45(49-31-15-5-16-32-49)63(43-47-27-11-3-12-28-47)55(51-35-19-7-20-36-51)57(69-59(65)53-39-23-9-24-40-53)61(67)71-62(68)58(70-60(66)54-41-25-10-26-42-54)56(52-37-21-8-22-38-52)64(44-48-29-13-4-14-30-48)46(2)50-33-17-6-18-34-50/h3-42,45-46,55-58H,43-44H2,1-2H3/t45-,46+,55-,56?,57?,58-/m0/s1
InChIKeyWLIUKDAEJXZCRY-ITPYIIRSSA-N
MW941.14 g/mol
LogP12.52
Rot. Bonds20

About [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate

[(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate (PubChem CID 59071610) has the molecular formula C62H56N2O7 and a molecular weight of 941.14 g/mol. Its IUPAC name is [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate
PubChem CID59071610
Molecular FormulaC62H56N2O7
Molecular Weight941.14 g/mol
Exact Mass940.41
IUPAC Name[(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)OC(=O)C(OC(=O)c1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C62H56N2O7/c1-45(49-31-15-5-16-32-49)63(43-47-27-11-3-12-28-47)55(51-35-19-7-20-36-51)57(69-59(65)53-39-23-9-24-40-53)61(67)71-62(68)58(70-60(66)54-41-25-10-26-42-54)56(52-37-21-8-22-38-52)64(44-48-29-13-4-14-30-48)46(2)50-33-17-6-18-34-50/h3-42,45-46,55-58H,43-44H2,1-2H3/t45-,46+,55-,56?,57?,58-/m0/s1
InChIKeyWLIUKDAEJXZCRY-ITPYIIRSSA-N
XLogP12.52
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.14
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
CID 135014285
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
CID 54257950
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate?
The IUPAC name of [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate (CID 59071610) is [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate is C[C@H](c1ccccc1)N(Cc1ccccc1)C(c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)OC(=O)C(OC(=O)c1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate?
The InChIKey is WLIUKDAEJXZCRY-ITPYIIRSSA-N. The full InChI is InChI=1S/C62H56N2O7/c1-45(49-31-15-5-16-32-49)63(43-47-27-11-3-12-28-47)55(51-35-19-7-20-36-51)57(69-59(65)53-39-23-9-24-40-53)61(67)71-62(68)58(70-60(66)54-41-25-10-26-42-54)56(52-37-21-8-22-38-52)64(44-48-29-13-4-14-30-48)46(2)50-33-17-6-18-34-50/h3-42,45-46,55-58H,43-44H2,1-2H3/t45-,46+,55-,56?,57?,58-/m0/s1.
What are the key properties of [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate?
[(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate has a molecular weight of 941.14 g/mol, XLogP of 12.52, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate is sourced from PubChem (CID 59071610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).