(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide

C28H22ClN7O4 — CID 54741583

About (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide (PubChem CID 54741583) has the molecular formula C28H22ClN7O4 and a molecular weight of 555.98 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide
• PubChem CID: 54741583
• Molecular Formula: C28H22ClN7O4
• Molecular Weight: 555.98 g/mol
• Exact Mass: 555.14
• IUPAC Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)cc(O)c2c1
• InChI: InChI=1S/C28H22ClN7O4/c29-19-7-10-24(36-16-30-34-35-36)18(13-19)6-11-26(38)33-23(12-17-4-2-1-3-5-17)28(40)31-20-8-9-22-21(14-20)25(37)15-27(39)32-22/h1-11,13-16,23H,12H2,(H,31,40)(H,33,38)(H2,32,37,39)/b11-6+/t23-/m0/s1
• InChIKey: QVMGBIWUCADQAI-VMMLISQSSA-N
• XLogP: 3.24
• TPSA: 154.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.98
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide (CID 54741583) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)cc(O)c2c1.

What is the InChIKey of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide?

The InChIKey is QVMGBIWUCADQAI-VMMLISQSSA-N. The full InChI is InChI=1S/C28H22ClN7O4/c29-19-7-10-24(36-16-30-34-35-36)18(13-19)6-11-26(38)33-23(12-17-4-2-1-3-5-17)28(40)31-20-8-9-22-21(14-20)25(37)15-27(39)32-22/h1-11,13-16,23H,12H2,(H,31,40)(H,33,38)(H2,32,37,39)/b11-6+/t23-/m0/s1.

What are the key properties of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide?

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide has a molecular weight of 555.98 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-3-phenylpropanamide is sourced from PubChem (CID 54741583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).