methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate

C48H50N2O3 — CID 154719949

IUPACmethyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](CN(Cc1ccccc1)[C@H](C)c1ccccc1)[C@@H](c1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C48H50N2O3/c1-37(42-25-15-7-16-26-42)49(33-39-19-9-4-10-20-39)35-46(48(51)52-3)47(44-29-31-45(32-30-44)53-36-41-23-13-6-14-24-41)50(34-40-21-11-5-12-22-40)38(2)43-27-17-8-18-28-43/h4-32,37-38,46-47H,33-36H2,1-3H3/t37-,38-,46+,47-/m1/s1
InChIKeyZBIHFPJYODAXJN-XDTZGKDXSA-N
MW702.94 g/mol
LogP10.62
Rot. Bonds17

About methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 154719949) has the molecular formula C48H50N2O3 and a molecular weight of 702.94 g/mol. Its IUPAC name is methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID154719949
Molecular FormulaC48H50N2O3
Molecular Weight702.94 g/mol
Exact Mass702.38
IUPAC Namemethyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](CN(Cc1ccccc1)[C@H](C)c1ccccc1)[C@@H](c1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C48H50N2O3/c1-37(42-25-15-7-16-26-42)49(33-39-19-9-4-10-20-39)35-46(48(51)52-3)47(44-29-31-45(32-30-44)53-36-41-23-13-6-14-24-41)50(34-40-21-11-5-12-22-40)38(2)43-27-17-8-18-28-43/h4-32,37-38,46-47H,33-36H2,1-3H3/t37-,38-,46+,47-/m1/s1
InChIKeyZBIHFPJYODAXJN-XDTZGKDXSA-N
XLogP10.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate with MolForge

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Related Compounds

2-(3-{3-[(2,2-Diphenylethyl)[(4-methoxyphenyl)methyl]amino]propoxy}phenyl)acetamide
CID 10164424
2-(3-{3-[(2,2-Diphenylethyl)[(4-methoxyphenyl)methyl]amino]propoxy}phenyl)acetic acid
CID 10301104
(+/-)-threo-N-(4-Methoxybenzyl)methylphenidate
CID 52942312
3-(Adamantanylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid
CID 4329131
1-[4-[Bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10369420
1-[4-[(4-Methoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10458304
N-(3,3-diphenylprop-2-enyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
CID 73335926
3-[(1-Adamantylcarbonyl)amino]-3-(4-ethoxyphenyl)propanoic acid
CID 5197400
3-[4-[[4-[[4-[(4-Methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride
CID 134136959
3-[4-[[4-[[4-[(4-Methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride
CID 134141489
2-(4-Benzyloxy-phenyl)-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-N-methyl-acetamide
CID 44392083
3,3-Diphenyl-1-[4-[phenyl-(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 10460593

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate (CID 154719949) is methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@@H](CN(Cc1ccccc1)[C@H](C)c1ccccc1)[C@@H](c1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is ZBIHFPJYODAXJN-XDTZGKDXSA-N. The full InChI is InChI=1S/C48H50N2O3/c1-37(42-25-15-7-16-26-42)49(33-39-19-9-4-10-20-39)35-46(48(51)52-3)47(44-29-31-45(32-30-44)53-36-41-23-13-6-14-24-41)50(34-40-21-11-5-12-22-40)38(2)43-27-17-8-18-28-43/h4-32,37-38,46-47H,33-36H2,1-3H3/t37-,38-,46+,47-/m1/s1.
What are the key properties of methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 702.94 g/mol, XLogP of 10.62, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 154719949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).