(3S)-N-benzyl-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-methylpropanamide

C31H28Cl2N8O2 — CID 59559763

About (3S)-N-benzyl-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-methylpropanamide

(3S)-N-benzyl-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-methylpropanamide (PubChem CID 59559763) has the molecular formula C31H28Cl2N8O2 and a molecular weight of 615.53 g/mol. Its IUPAC name is (3S)-N-benzyl-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-methylpropanamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-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-methylpropanamide
• PubChem CID: 59559763
• Molecular Formula: C31H28Cl2N8O2
• Molecular Weight: 615.53 g/mol
• Exact Mass: 614.17
• IUPAC Name: (3S)-N-benzyl-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-methylpropanamide
• SMILES: Cc1ccc(-c2nc([C@H](CC(=O)N(C)Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C31H28Cl2N8O2/c1-20-8-10-22(11-9-20)29-30(33)37-31(36-29)25(17-28(43)40(2)18-21-6-4-3-5-7-21)35-27(42)15-12-23-16-24(32)13-14-26(23)41-19-34-38-39-41/h3-16,19,25H,17-18H2,1-2H3,(H,35,42)(H,36,37)/b15-12+/t25-/m0/s1
• InChIKey: FPMOQYGAPGYNPP-FHWWYNCCSA-N
• XLogP: 5.59
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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)-N-benzyl-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-methylpropanamide?

The IUPAC name of (3S)-N-benzyl-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-methylpropanamide (CID 59559763) is (3S)-N-benzyl-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-methylpropanamide.

What is the SMILES notation for (3S)-N-benzyl-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-methylpropanamide?

The canonical SMILES for (3S)-N-benzyl-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-methylpropanamide is Cc1ccc(-c2nc([C@H](CC(=O)N(C)Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of (3S)-N-benzyl-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-methylpropanamide?

The InChIKey is FPMOQYGAPGYNPP-FHWWYNCCSA-N. The full InChI is InChI=1S/C31H28Cl2N8O2/c1-20-8-10-22(11-9-20)29-30(33)37-31(36-29)25(17-28(43)40(2)18-21-6-4-3-5-7-21)35-27(42)15-12-23-16-24(32)13-14-26(23)41-19-34-38-39-41/h3-16,19,25H,17-18H2,1-2H3,(H,35,42)(H,36,37)/b15-12+/t25-/m0/s1.

What are the key properties of (3S)-N-benzyl-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-methylpropanamide?

(3S)-N-benzyl-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-methylpropanamide has a molecular weight of 615.53 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-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-methylpropanamide is sourced from PubChem (CID 59559763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).