(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide

C26H24Cl2N8O2 — CID 59559794

About (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide (PubChem CID 59559794) has the molecular formula C26H24Cl2N8O2 and a molecular weight of 551.44 g/mol. Its IUPAC name is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide.

Molecular Properties

• Compound Name: (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide
• PubChem CID: 59559794
• Molecular Formula: C26H24Cl2N8O2
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.14
• IUPAC Name: (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide
• SMILES: Cc1ccc(-c2nc([C@H](CC(=O)NC3CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C26H24Cl2N8O2/c1-15-2-4-16(5-3-15)24-25(28)33-26(32-24)20(13-23(38)30-19-8-9-19)31-22(37)11-6-17-12-18(27)7-10-21(17)36-14-29-34-35-36/h2-7,10-12,14,19-20H,8-9,13H2,1H3,(H,30,38)(H,31,37)(H,32,33)/b11-6+/t20-/m0/s1
• InChIKey: BUHZKQXZVPNKBJ-OJWOGGGRSA-N
• XLogP: 4.21
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide?

The IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide (CID 59559794) is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide.

What is the SMILES notation for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide?

The canonical SMILES for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide is Cc1ccc(-c2nc([C@H](CC(=O)NC3CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide?

The InChIKey is BUHZKQXZVPNKBJ-OJWOGGGRSA-N. The full InChI is InChI=1S/C26H24Cl2N8O2/c1-15-2-4-16(5-3-15)24-25(28)33-26(32-24)20(13-23(38)30-19-8-9-19)31-22(37)11-6-17-12-18(27)7-10-21(17)36-14-29-34-35-36/h2-7,10-12,14,19-20H,8-9,13H2,1H3,(H,30,38)(H,31,37)(H,32,33)/b11-6+/t20-/m0/s1.

What are the key properties of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide?

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide has a molecular weight of 551.44 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide is sourced from PubChem (CID 59559794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).