4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C28H32N2O5 — CID 178191626

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C28H32N2O5/c31-26(32)16-24(27(33)30-15-7-9-18-8-1-6-14-25(18)30)29-28(34)35-17-23-21-12-4-2-10-19(21)20-11-3-5-13-22(20)23/h2-5,10-13,18,23-25H,1,6-9,14-17H2,(H,29,34)(H,31,32)/t18-,24?,25-/m1/s1
InChIKeyFYZWPDJPNVYFQM-MNCZXYIWSA-N
MW476.57 g/mol
LogP4.55
Rot. Bonds6

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 178191626) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID178191626
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C28H32N2O5/c31-26(32)16-24(27(33)30-15-7-9-18-8-1-6-14-25(18)30)29-28(34)35-17-23-21-12-4-2-10-19(21)20-11-3-5-13-22(20)23/h2-5,10-13,18,23-25H,1,6-9,14-17H2,(H,29,34)(H,31,32)/t18-,24?,25-/m1/s1
InChIKeyFYZWPDJPNVYFQM-MNCZXYIWSA-N
XLogP4.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid 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

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
2-[(2R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetic acid
CID 165481439
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497
(2R,3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178198407
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 155248442
(2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 174166262
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol
CID 160719751
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 122240309
(2R,3R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178192167
3-(2,3-dihydroindol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 154577623
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,5S)-5-hydroxy-2-methylpiperidin-1-yl]-5-oxopentanoic acid
CID 178196111

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 178191626) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is FYZWPDJPNVYFQM-MNCZXYIWSA-N. The full InChI is InChI=1S/C28H32N2O5/c31-26(32)16-24(27(33)30-15-7-9-18-8-1-6-14-25(18)30)29-28(34)35-17-23-21-12-4-2-10-19(21)20-11-3-5-13-22(20)23/h2-5,10-13,18,23-25H,1,6-9,14-17H2,(H,29,34)(H,31,32)/t18-,24?,25-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 476.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 178191626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).