9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid

C42H46F3N5O7 — CID 56644245

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CC4CCCCC4N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45N5O5.C2HF3O2/c1-24-20-37(46)43-34-22-26(17-18-27(24)34)42-38(47)33(15-8-9-19-41)44-39(48)36-21-25-10-2-7-16-35(25)45(36)40(49)50-23-32-30-13-5-3-11-28(30)29-12-4-6-14-31(29)32;3-2(4,5)1(6)7/h3-6,11-14,17-18,20,22,25,32-33,35-36H,2,7-10,15-16,19,21,23,41H2,1H3,(H,42,47)(H,43,46)(H,44,48);(H,6,7)/t25?,33-,35?,36-;/m0./s1
InChIKeyNDALAAUTJNJEKL-POEDEYTKSA-N
MW789.85 g/mol
LogP6.60
Rot. Bonds10

About 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 56644245) has the molecular formula C42H46F3N5O7 and a molecular weight of 789.85 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID56644245
Molecular FormulaC42H46F3N5O7
Molecular Weight789.85 g/mol
Exact Mass789.33
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CC4CCCCC4N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45N5O5.C2HF3O2/c1-24-20-37(46)43-34-22-26(17-18-27(24)34)42-38(47)33(15-8-9-19-41)44-39(48)36-21-25-10-2-7-16-35(25)45(36)40(49)50-23-32-30-13-5-3-11-28(30)29-12-4-6-14-31(29)32;3-2(4,5)1(6)7/h3-6,11-14,17-18,20,22,25,32-33,35-36H,2,7-10,15-16,19,21,23,41H2,1H3,(H,42,47)(H,43,46)(H,44,48);(H,6,7)/t25?,33-,35?,36-;/m0./s1
InChIKeyNDALAAUTJNJEKL-POEDEYTKSA-N
XLogP6.60
TPSA183.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.85
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 56644246
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 56644455
[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid
CID 66667521
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 112758122
9H-fluoren-9-ylmethyl N-[5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 172882951
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid
CID 2756064
9H-fluoren-9-ylmethyl N-[(2S)-6-[(2-aminoacetyl)amino]-1-[(2-methyl-1H-indol-5-yl)amino]-1-oxohexan-2-yl]carbamate
CID 69109751
9H-fluoren-9-ylmethyl N-[2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1H-quinolin-7-yl]carbamate
CID 125126905
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-(1H-indol-4-ylamino)-1-oxohexan-2-yl]carbamate
CID 86610143
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 175734994

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid (CID 56644245) is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid is Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CC4CCCCC4N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is NDALAAUTJNJEKL-POEDEYTKSA-N. The full InChI is InChI=1S/C40H45N5O5.C2HF3O2/c1-24-20-37(46)43-34-22-26(17-18-27(24)34)42-38(47)33(15-8-9-19-41)44-39(48)36-21-25-10-2-7-16-35(25)45(36)40(49)50-23-32-30-13-5-3-11-28(30)29-12-4-6-14-31(29)32;3-2(4,5)1(6)7/h3-6,11-14,17-18,20,22,25,32-33,35-36H,2,7-10,15-16,19,21,23,41H2,1H3,(H,42,47)(H,43,46)(H,44,48);(H,6,7)/t25?,33-,35?,36-;/m0./s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid?
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 789.85 g/mol, XLogP of 6.60, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxohexan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56644245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).