ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate

C34H30F3N3O7 — CID 70827637

IUPACethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)c2nc(C(F)(F)F)ccc12)C(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H30F3N3O7/c1-4-46-32(43)29(40-31(42)24-13-15-26(45-3)28-23(24)14-16-27(39-28)34(35,36)37)30(41)18(2)38-33(44)47-17-25-21-11-7-5-9-19(21)20-10-6-8-12-22(20)25/h5-16,18,25,29H,4,17H2,1-3H3,(H,38,44)(H,40,42)/t18-,29?/m0/s1
InChIKeyYRJQMIZWSWOWFS-STFFIMJZSA-N
MW649.62 g/mol
LogP5.42
Rot. Bonds10

About ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate

ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate (PubChem CID 70827637) has the molecular formula C34H30F3N3O7 and a molecular weight of 649.62 g/mol. Its IUPAC name is ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate
PubChem CID70827637
Molecular FormulaC34H30F3N3O7
Molecular Weight649.62 g/mol
Exact Mass649.20
IUPAC Nameethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OC)c2nc(C(F)(F)F)ccc12)C(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H30F3N3O7/c1-4-46-32(43)29(40-31(42)24-13-15-26(45-3)28-23(24)14-16-27(39-28)34(35,36)37)30(41)18(2)38-33(44)47-17-25-21-11-7-5-9-19(21)20-10-6-8-12-22(20)25/h5-16,18,25,29H,4,17H2,1-3H3,(H,38,44)(H,40,42)/t18-,29?/m0/s1
InChIKeyYRJQMIZWSWOWFS-STFFIMJZSA-N
XLogP5.42
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.62
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate with MolForge

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Related Compounds

(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid
CID 165494965
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methoxybutanoic acid
CID 165447658
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170882018
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid
CID 143627567
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11506078
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate?
The IUPAC name of ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate (CID 70827637) is ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate.
What is the SMILES notation for ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate?
The canonical SMILES for ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate is CCOC(=O)C(NC(=O)c1ccc(OC)c2nc(C(F)(F)F)ccc12)C(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate?
The InChIKey is YRJQMIZWSWOWFS-STFFIMJZSA-N. The full InChI is InChI=1S/C34H30F3N3O7/c1-4-46-32(43)29(40-31(42)24-13-15-26(45-3)28-23(24)14-16-27(39-28)34(35,36)37)30(41)18(2)38-33(44)47-17-25-21-11-7-5-9-19(21)20-10-6-8-12-22(20)25/h5-16,18,25,29H,4,17H2,1-3H3,(H,38,44)(H,40,42)/t18-,29?/m0/s1.
What are the key properties of ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate?
ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate has a molecular weight of 649.62 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3-oxopentanoate is sourced from PubChem (CID 70827637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).