9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride

C43H43ClF2N4O5 — CID 71185899

IUPAC9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride
SMILESCCOc1ccc(CC(N)C(=O)NC(Cc2ccc(F)c(F)c2)C(=O)NCc2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.Cl
InChIInChI=1S/C43H42F2N4O5.ClH/c1-2-53-31-18-15-27(16-19-31)22-39(46)41(50)49-40(23-30-17-20-37(44)38(45)21-30)42(51)47-24-28-11-13-29(14-12-28)25-48-43(52)54-26-36-34-9-5-3-7-32(34)33-8-4-6-10-35(33)36;/h3-21,36,39-40H,2,22-26,46H2,1H3,(H,47,51)(H,48,52)(H,49,50);1H
InChIKeyLTSUKWVFSZNQON-UHFFFAOYSA-N
MW769.29 g/mol
LogP6.74
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride

9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride (PubChem CID 71185899) has the molecular formula C43H43ClF2N4O5 and a molecular weight of 769.29 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride
PubChem CID71185899
Molecular FormulaC43H43ClF2N4O5
Molecular Weight769.29 g/mol
Exact Mass768.29
IUPAC Name9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride
SMILESCCOc1ccc(CC(N)C(=O)NC(Cc2ccc(F)c(F)c2)C(=O)NCc2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.Cl
InChIInChI=1S/C43H42F2N4O5.ClH/c1-2-53-31-18-15-27(16-19-31)22-39(46)41(50)49-40(23-30-17-20-37(44)38(45)21-30)42(51)47-24-28-11-13-29(14-12-28)25-48-43(52)54-26-36-34-9-5-3-7-32(34)33-8-4-6-10-35(33)36;/h3-21,36,39-40H,2,22-26,46H2,1H3,(H,47,51)(H,48,52)(H,49,50);1H
InChIKeyLTSUKWVFSZNQON-UHFFFAOYSA-N
XLogP6.74
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.29
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride 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

9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate
CID 10580308
9H-fluoren-9-ylmethyl N-[[4-[[[4-carbamoyloxy-2-[(3,4-difluorophenyl)methyl]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate
CID 174804185
(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
CID 90302139
2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
CID 167718170
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170882474
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
9H-fluoren-9-ylmethyl N-[(5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 102315830
N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 140648381
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71186043
[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid
CID 142719686

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride (CID 71185899) is 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride is CCOc1ccc(CC(N)C(=O)NC(Cc2ccc(F)c(F)c2)C(=O)NCc2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.Cl.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride?
The InChIKey is LTSUKWVFSZNQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F2N4O5.ClH/c1-2-53-31-18-15-27(16-19-31)22-39(46)41(50)49-40(23-30-17-20-37(44)38(45)21-30)42(51)47-24-28-11-13-29(14-12-28)25-48-43(52)54-26-36-34-9-5-3-7-32(34)33-8-4-6-10-35(33)36;/h3-21,36,39-40H,2,22-26,46H2,1H3,(H,47,51)(H,48,52)(H,49,50);1H.
What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride?
9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride has a molecular weight of 769.29 g/mol, XLogP of 6.74, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[4-[[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]methyl]phenyl]methyl]carbamate;hydrochloride is sourced from PubChem (CID 71185899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).