quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

C36H39FN6O7 — CID 71453415

IUPACquinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccnc3ccccc23)CCC(N)=O)C(C)C)no1
InChIInChI=1S/C36H39FN6O7/c1-21(2)33(42-35(47)30-18-22(3)50-43-30)36(48)41-29(19-23-8-10-25(37)11-9-23)34(46)40-26(12-14-31(38)44)13-15-32(45)49-20-24-16-17-39-28-7-5-4-6-27(24)28/h4-11,13,15-18,21,26,29,33H,12,14,19-20H2,1-3H3,(H2,38,44)(H,40,46)(H,41,48)(H,42,47)/b15-13+/t26-,29+,33+/m1/s1
InChIKeyZWZVIAQVWZFRBG-QPQAHCDJSA-N
MW686.74 g/mol
LogP3.20
Rot. Bonds16

About quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 71453415) has the molecular formula C36H39FN6O7 and a molecular weight of 686.74 g/mol. Its IUPAC name is quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namequinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID71453415
Molecular FormulaC36H39FN6O7
Molecular Weight686.74 g/mol
Exact Mass686.29
IUPAC Namequinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccnc3ccccc23)CCC(N)=O)C(C)C)no1
InChIInChI=1S/C36H39FN6O7/c1-21(2)33(42-35(47)30-18-22(3)50-43-30)36(48)41-29(19-23-8-10-25(37)11-9-23)34(46)40-26(12-14-31(38)44)13-15-32(45)49-20-24-16-17-39-28-7-5-4-6-27(24)28/h4-11,13,15-18,21,26,29,33H,12,14,19-20H2,1-3H3,(H2,38,44)(H,40,46)(H,41,48)(H,42,47)/b15-13+/t26-,29+,33+/m1/s1
InChIKeyZWZVIAQVWZFRBG-QPQAHCDJSA-N
XLogP3.20
TPSA195.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.74
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 71453415) is quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccnc3ccccc23)CCC(N)=O)C(C)C)no1.
What is the InChIKey of quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is ZWZVIAQVWZFRBG-QPQAHCDJSA-N. The full InChI is InChI=1S/C36H39FN6O7/c1-21(2)33(42-35(47)30-18-22(3)50-43-30)36(48)41-29(19-23-8-10-25(37)11-9-23)34(46)40-26(12-14-31(38)44)13-15-32(45)49-20-24-16-17-39-28-7-5-4-6-27(24)28/h4-11,13,15-18,21,26,29,33H,12,14,19-20H2,1-3H3,(H2,38,44)(H,40,46)(H,41,48)(H,42,47)/b15-13+/t26-,29+,33+/m1/s1.
What are the key properties of quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 686.74 g/mol, XLogP of 3.20, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-4-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 71453415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).