(4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate

C41H38N2O5 — CID 59174158

IUPAC(4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate
SMILESCc1ccc(COC(=O)[C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)cc2)C(C)C)cc1
InChIInChI=1S/C41H38N2O5/c1-26(2)38(40(45)47-24-28-17-15-27(3)16-18-28)43-39(44)30-21-19-29(20-22-30)31-9-8-10-32(23-31)42-41(46)48-25-37-35-13-6-4-11-33(35)34-12-5-7-14-36(34)37/h4-23,26,37-38H,24-25H2,1-3H3,(H,42,46)(H,43,44)/t38-/m0/s1
InChIKeyLCJLVMBAFZVIPV-LHEWISCISA-N
MW638.76 g/mol
LogP8.52
Rot. Bonds10

About (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate

(4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate (PubChem CID 59174158) has the molecular formula C41H38N2O5 and a molecular weight of 638.76 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate
PubChem CID59174158
Molecular FormulaC41H38N2O5
Molecular Weight638.76 g/mol
Exact Mass638.28
IUPAC Name(4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate
SMILESCc1ccc(COC(=O)[C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)cc2)C(C)C)cc1
InChIInChI=1S/C41H38N2O5/c1-26(2)38(40(45)47-24-28-17-15-27(3)16-18-28)43-39(44)30-21-19-29(20-22-30)31-9-8-10-32(23-31)42-41(46)48-25-37-35-13-6-4-11-33(35)34-12-5-7-14-36(34)37/h4-23,26,37-38H,24-25H2,1-3H3,(H,42,46)(H,43,44)/t38-/m0/s1
InChIKeyLCJLVMBAFZVIPV-LHEWISCISA-N
XLogP8.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate 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

benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
(2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid
CID 165446804
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 71045183
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 137460121

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate (CID 59174158) is (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate is Cc1ccc(COC(=O)[C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)cc2)C(C)C)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate?
The InChIKey is LCJLVMBAFZVIPV-LHEWISCISA-N. The full InChI is InChI=1S/C41H38N2O5/c1-26(2)38(40(45)47-24-28-17-15-27(3)16-18-28)43-39(44)30-21-19-29(20-22-30)31-9-8-10-32(23-31)42-41(46)48-25-37-35-13-6-4-11-33(35)34-12-5-7-14-36(34)37/h4-23,26,37-38H,24-25H2,1-3H3,(H,42,46)(H,43,44)/t38-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate?
(4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate has a molecular weight of 638.76 g/mol, XLogP of 8.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 59174158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).