(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide

C56H51Cl5N16O5 — CID 91591067

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

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide (PubChem CID 91591067) has the molecular formula C56H51Cl5N16O5 and a molecular weight of 1205.40 g/mol. Its IUPAC name is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide
• PubChem CID: 91591067
• Molecular Formula: C56H51Cl5N16O5
• Molecular Weight: 1205.40 g/mol
• Exact Mass: 1202.27
• IUPAC Name: (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide
• SMILES: COCCNC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3ccc(Cl)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C30H25Cl3N8O2.C26H26Cl2N8O3/c1-18-2-6-20(7-3-18)28-29(33)38-30(37-28)24(15-27(43)34-16-19-4-9-22(31)10-5-19)36-26(42)13-8-21-14-23(32)11-12-25(21)41-17-35-39-40-41;1-16-3-5-17(6-4-16)24-25(28)33-26(32-24)20(14-23(38)29-11-12-39-2)31-22(37)10-7-18-13-19(27)8-9-21(18)36-15-30-34-35-36/h2-14,17,24H,15-16H2,1H3,(H,34,43)(H,36,42)(H,37,38);3-10,13,15,20H,11-12,14H2,1-2H3,(H,29,38)(H,31,37)(H,32,33)/b13-8+;10-7+/t24-;20-/m00/s1
• InChIKey: YCHFOMGJXHQYBK-DUTKRGPFSA-N
• XLogP: 9.59
• TPSA: 270.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1205.40
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide?

The IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide (CID 91591067) is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide.

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

The canonical SMILES for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide is COCCNC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3ccc(Cl)cc3)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]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide?

The InChIKey is YCHFOMGJXHQYBK-DUTKRGPFSA-N. The full InChI is InChI=1S/C30H25Cl3N8O2.C26H26Cl2N8O3/c1-18-2-6-20(7-3-18)28-29(33)38-30(37-28)24(15-27(43)34-16-19-4-9-22(31)10-5-19)36-26(42)13-8-21-14-23(32)11-12-25(21)41-17-35-39-40-41;1-16-3-5-17(6-4-16)24-25(28)33-26(32-24)20(14-23(38)29-11-12-39-2)31-22(37)10-7-18-13-19(27)8-9-21(18)36-15-30-34-35-36/h2-14,17,24H,15-16H2,1H3,(H,34,43)(H,36,42)(H,37,38);3-10,13,15,20H,11-12,14H2,1-2H3,(H,29,38)(H,31,37)(H,32,33)/b13-8+;10-7+/t24-;20-/m00/s1.

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

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide has a molecular weight of 1205.40 g/mol, XLogP of 9.59, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(4-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide;(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-(2-methoxyethyl)propanamide is sourced from PubChem (CID 91591067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).