N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

C28H24ClN7O4 — CID 59402011

IUPACN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIInChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1
InChIKeyJAUUPTJHJIUVMZ-QHCPKHFHSA-N
MW558.00 g/mol
LogP2.56
Rot. Bonds9

About N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide (PubChem CID 59402011) has the molecular formula C28H24ClN7O4 and a molecular weight of 558.00 g/mol. Its IUPAC name is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
PubChem CID59402011
Molecular FormulaC28H24ClN7O4
Molecular Weight558.00 g/mol
Exact Mass557.16
IUPAC NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIInChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1
InChIKeyJAUUPTJHJIUVMZ-QHCPKHFHSA-N
XLogP2.56
TPSA154.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.00
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide (CID 59402011) is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1.
What is the InChIKey of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
The InChIKey is JAUUPTJHJIUVMZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide has a molecular weight of 558.00 g/mol, XLogP of 2.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide is sourced from PubChem (CID 59402011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).