methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate

C31H28N2O2 — CID 101435665

IUPACmethyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)c1cc(-c2ccccc2)n2ccccc12
InChIInChI=1S/C31H28N2O2/c1-35-31(34)30(21-24-13-5-2-6-14-24)33(23-25-15-7-3-8-16-25)29-22-28(26-17-9-4-10-18-26)32-20-12-11-19-27(29)32/h2-20,22,30H,21,23H2,1H3/t30-/m0/s1
InChIKeyZQQSLSOBYHCXBX-PMERELPUSA-N
MW460.58 g/mol
LogP6.40
Rot. Bonds8

About methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate

methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate (PubChem CID 101435665) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate
PubChem CID101435665
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Namemethyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)c1cc(-c2ccccc2)n2ccccc12
InChIInChI=1S/C31H28N2O2/c1-35-31(34)30(21-24-13-5-2-6-14-24)33(23-25-15-7-3-8-16-25)29-22-28(26-17-9-4-10-18-26)32-20-12-11-19-27(29)32/h2-20,22,30H,21,23H2,1H3/t30-/m0/s1
InChIKeyZQQSLSOBYHCXBX-PMERELPUSA-N
XLogP6.40
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate
CID 101435664
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
CID 154641512
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate
CID 169324705
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate (CID 101435665) is methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)c1cc(-c2ccccc2)n2ccccc12.
What is the InChIKey of methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate?
The InChIKey is ZQQSLSOBYHCXBX-PMERELPUSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-35-31(34)30(21-24-13-5-2-6-14-24)33(23-25-15-7-3-8-16-25)29-22-28(26-17-9-4-10-18-26)32-20-12-11-19-27(29)32/h2-20,22,30H,21,23H2,1H3/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate?
methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate has a molecular weight of 460.58 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 101435665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).