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

C51H52N2O5 — CID 18393222

IUPACbenzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
SMILESCC(C)CN(CC(CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C51H52N2O5/c1-38(2)34-53(35-47(28-23-39-15-7-3-8-16-39)49(54)57-36-41-17-9-4-10-18-41)51(56)52-48(50(55)58-37-42-19-11-5-12-20-42)33-40-24-26-44(27-25-40)46-31-29-45(30-32-46)43-21-13-6-14-22-43/h3-22,24-27,29-32,38,47-48H,23,28,33-37H2,1-2H3,(H,52,56)/t47?,48-/m0/s1
InChIKeyYNVPBUOJPXYCKD-HOMNMMCZSA-N
MW772.99 g/mol
LogP10.34
Rot. Bonds18

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

benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate (PubChem CID 18393222) has the molecular formula C51H52N2O5 and a molecular weight of 772.99 g/mol. Its IUPAC name is benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
PubChem CID18393222
Molecular FormulaC51H52N2O5
Molecular Weight772.99 g/mol
Exact Mass772.39
IUPAC Namebenzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
SMILESCC(C)CN(CC(CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C51H52N2O5/c1-38(2)34-53(35-47(28-23-39-15-7-3-8-16-39)49(54)57-36-41-17-9-4-10-18-41)51(56)52-48(50(55)58-37-42-19-11-5-12-20-42)33-40-24-26-44(27-25-40)46-31-29-45(30-32-46)43-21-13-6-14-22-43/h3-22,24-27,29-32,38,47-48H,23,28,33-37H2,1-2H3,(H,52,56)/t47?,48-/m0/s1
InChIKeyYNVPBUOJPXYCKD-HOMNMMCZSA-N
XLogP10.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
(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
(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)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
(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-[[(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
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid
CID 67590158

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?
The IUPAC name of benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate (CID 18393222) is benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate.
What is the SMILES notation for benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?
The canonical SMILES for benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate is CC(C)CN(CC(CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?
The InChIKey is YNVPBUOJPXYCKD-HOMNMMCZSA-N. The full InChI is InChI=1S/C51H52N2O5/c1-38(2)34-53(35-47(28-23-39-15-7-3-8-16-39)49(54)57-36-41-17-9-4-10-18-41)51(56)52-48(50(55)58-37-42-19-11-5-12-20-42)33-40-24-26-44(27-25-40)46-31-29-45(30-32-46)43-21-13-6-14-22-43/h3-22,24-27,29-32,38,47-48H,23,28,33-37H2,1-2H3,(H,52,56)/t47?,48-/m0/s1.
What are the key properties of benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate has a molecular weight of 772.99 g/mol, XLogP of 10.34, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate is sourced from PubChem (CID 18393222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).