benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate

C43H52N2O6 — CID 90287089

IUPACbenzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate
SMILESCC(C)COC(=O)N(C[C@@H](C)COC(C)(C)C)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H52N2O6/c1-32(2)29-50-41(48)45(28-33(3)30-51-42(4,5)6)38(40(47)49-31-34-19-11-7-12-20-34)27-39(46)44-43(35-21-13-8-14-22-35,36-23-15-9-16-24-36)37-25-17-10-18-26-37/h7-26,32-33,38H,27-31H2,1-6H3,(H,44,46)/t33-,38+/m1/s1
InChIKeyFXSCLVLUIIGJTF-XLWWBGEVSA-N
MW692.90 g/mol
LogP8.14
Rot. Bonds16

About benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate

benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate (PubChem CID 90287089) has the molecular formula C43H52N2O6 and a molecular weight of 692.90 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate
PubChem CID90287089
Molecular FormulaC43H52N2O6
Molecular Weight692.90 g/mol
Exact Mass692.38
IUPAC Namebenzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate
SMILESCC(C)COC(=O)N(C[C@@H](C)COC(C)(C)C)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H52N2O6/c1-32(2)29-50-41(48)45(28-33(3)30-51-42(4,5)6)38(40(47)49-31-34-19-11-7-12-20-34)27-39(46)44-43(35-21-13-8-14-22-35,36-23-15-9-16-24-36)37-25-17-10-18-26-37/h7-26,32-33,38H,27-31H2,1-6H3,(H,44,46)/t33-,38+/m1/s1
InChIKeyFXSCLVLUIIGJTF-XLWWBGEVSA-N
XLogP8.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate (CID 90287089) is benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate is CC(C)COC(=O)N(C[C@@H](C)COC(C)(C)C)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate?
The InChIKey is FXSCLVLUIIGJTF-XLWWBGEVSA-N. The full InChI is InChI=1S/C43H52N2O6/c1-32(2)29-50-41(48)45(28-33(3)30-51-42(4,5)6)38(40(47)49-31-34-19-11-7-12-20-34)27-39(46)44-43(35-21-13-8-14-22-35,36-23-15-9-16-24-36)37-25-17-10-18-26-37/h7-26,32-33,38H,27-31H2,1-6H3,(H,44,46)/t33-,38+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate?
benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate has a molecular weight of 692.90 g/mol, XLogP of 8.14, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 90287089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).