2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate

C44H43F3N2O4 — CID 10676364

IUPAC2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate
SMILESCOC(CN(CCOC(=O)c1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1)[C@@H](C)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C44H43F3N2O4/c1-30(32-11-4-3-5-12-32)49(29-41(52-2)34-13-10-14-35(27-34)44(45,46)47)25-26-53-43(51)33-21-19-31(20-22-33)23-24-48-42(50)28-40-38-17-8-6-15-36(38)37-16-7-9-18-39(37)40/h3-22,27,30,40-41H,23-26,28-29H2,1-2H3,(H,48,50)/t30-,41?/m0/s1
InChIKeyMPDMZJWJNWXNKA-NABFJGANSA-N
MW720.83 g/mol
LogP9.17
Rot. Bonds15

About 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate

2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate (PubChem CID 10676364) has the molecular formula C44H43F3N2O4 and a molecular weight of 720.83 g/mol. Its IUPAC name is 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate.

Molecular Properties

Compound Name2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate
PubChem CID10676364
Molecular FormulaC44H43F3N2O4
Molecular Weight720.83 g/mol
Exact Mass720.32
IUPAC Name2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate
SMILESCOC(CN(CCOC(=O)c1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1)[C@@H](C)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C44H43F3N2O4/c1-30(32-11-4-3-5-12-32)49(29-41(52-2)34-13-10-14-35(27-34)44(45,46)47)25-26-53-43(51)33-21-19-31(20-22-33)23-24-48-42(50)28-40-38-17-8-6-15-36(38)37-16-7-9-18-39(37)40/h3-22,27,30,40-41H,23-26,28-29H2,1-2H3,(H,48,50)/t30-,41?/m0/s1
InChIKeyMPDMZJWJNWXNKA-NABFJGANSA-N
XLogP9.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate 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

S-15261
CID 3074609
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703042
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703202
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
CID 46703340
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropyl] benzoate
CID 46703341
Cathepsin S inhibitor alpha-ketoamide, 6r
CID 75238646
methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459580
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
CID 46703041
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-fluorophenyl]-N-ethyl-3-(trifluoromethyl)benzamide
CID 90317154
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 90327832
2-[[4-(4-Acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate
CID 15296473
2-[Benzoyl-[2-(3,4-difluorophenyl)-4-[4-(2,2-dimethylpropanoylamino)-4-phenylpiperidin-1-yl]butyl]amino]ethyl benzoate
CID 44212904

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate?
The IUPAC name of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate (CID 10676364) is 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate.
What is the SMILES notation for 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate?
The canonical SMILES for 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate is COC(CN(CCOC(=O)c1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1)[C@@H](C)c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate?
The InChIKey is MPDMZJWJNWXNKA-NABFJGANSA-N. The full InChI is InChI=1S/C44H43F3N2O4/c1-30(32-11-4-3-5-12-32)49(29-41(52-2)34-13-10-14-35(27-34)44(45,46)47)25-26-53-43(51)33-21-19-31(20-22-33)23-24-48-42(50)28-40-38-17-8-6-15-36(38)37-16-7-9-18-39(37)40/h3-22,27,30,40-41H,23-26,28-29H2,1-2H3,(H,48,50)/t30-,41?/m0/s1.
What are the key properties of 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate?
2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate has a molecular weight of 720.83 g/mol, XLogP of 9.17, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(1S)-1-phenylethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate is sourced from PubChem (CID 10676364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).