ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate

C28H25N3O5 — CID 155478923

IUPACethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O
InChIInChI=1S/C28H25N3O5/c1-3-36-28(35)23-16-29-24-14-13-21(15-22(24)25(23)32)31-26(33)17(2)30-27(34)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/t17-/m0/s1
InChIKeyDYMJTHQTOOHMIH-KRWDZBQOSA-N
MW483.52 g/mol
LogP4.13
Rot. Bonds7

About ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate

ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate (PubChem CID 155478923) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate
PubChem CID155478923
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Nameethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O
InChIInChI=1S/C28H25N3O5/c1-3-36-28(35)23-16-29-24-14-13-21(15-22(24)25(23)32)31-26(33)17(2)30-27(34)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/t17-/m0/s1
InChIKeyDYMJTHQTOOHMIH-KRWDZBQOSA-N
XLogP4.13
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

4-oxo-6-[[(2S)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylic acid
CID 166801916
ethyl 4-oxo-6-[(2-phenylquinoline-4-carbonyl)amino]-1H-quinoline-3-carboxylate
CID 39850128
ethyl 6-[(2-methoxybenzoyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849933
ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104
N-[(2S)-1-[(3-acetyl-4-oxo-1-prop-2-ynylquinolin-6-yl)amino]-1-oxopropan-2-yl]-4-phenylbenzamide
CID 162247422
N-[(2S)-1-[(7-acetyl-8-oxo-5H-1,5-naphthyridin-2-yl)amino]-1-oxopropan-2-yl]-4-phenylbenzamide
CID 161302893
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849905
propyl 4-(2-benzamidopropanoylamino)benzoate
CID 55339167
4-oxo-6-[(3S)-2-oxo-3-phenyl-3-[(4-phenylbenzoyl)amino]propyl]-1H-quinoline-3-carboxylic acid
CID 159472944
ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid
CID 157331243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate (CID 155478923) is ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.
What is the InChIKey of ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate?
The InChIKey is DYMJTHQTOOHMIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-3-36-28(35)23-16-29-24-14-13-21(15-22(24)25(23)32)31-26(33)17(2)30-27(34)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/t17-/m0/s1.
What are the key properties of ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate?
ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 155478923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).