(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide

C79H77Cl6N25O8 — CID 91543644

About (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide (PubChem CID 91543644) has the molecular formula C79H77Cl6N25O8 and a molecular weight of 1717.37 g/mol. Its IUPAC name is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
• PubChem CID: 91543644
• Molecular Formula: C79H77Cl6N25O8
• Molecular Weight: 1717.37 g/mol
• Exact Mass: 1713.45
• IUPAC Name: (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
• SMILES: Cc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3cnc(C)cn3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C29H28Cl2N10O2.C27H28Cl2N8O3.C23H21Cl2N7O3/c1-17-3-5-19(6-4-17)27-28(31)38-29(37-27)23(12-26(43)34-15-22-14-32-18(2)13-33-22)36-25(42)10-7-20-11-21(30)8-9-24(20)41-16-35-39-40-41;1-17-2-4-18(5-3-17)25-26(29)33-27(32-25)21(15-24(39)36-10-12-40-13-11-36)31-23(38)9-6-19-14-20(28)7-8-22(19)37-16-30-34-35-37;1-13-2-4-14(5-3-13)21-22(25)29-23(28-21)17(11-20(34)35)27-19(33)9-6-15-10-16(24)7-8-18(15)32-12-26-30-31-32/h3-6,8-9,11,13-14,16,23H,7,10,12,15H2,1-2H3,(H,34,43)(H,36,42)(H,37,38);2-5,7-8,14,16,21H,6,9-13,15H2,1H3,(H,31,38)(H,32,33);2-5,7-8,10,12,17H,6,9,11H2,1H3,(H,27,33)(H,28,29)(H,34,35)/t23-;21-;17-/m000/s1
• InChIKey: AQOUSJWHQKYEQZ-GTTDILJLSA-N
• XLogP: 11.90
• TPSA: 425.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1717.37
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?

The IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide (CID 91543644) is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide.

What is the SMILES notation for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?

The canonical SMILES for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3cnc(C)cn3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?

The InChIKey is AQOUSJWHQKYEQZ-GTTDILJLSA-N. The full InChI is InChI=1S/C29H28Cl2N10O2.C27H28Cl2N8O3.C23H21Cl2N7O3/c1-17-3-5-19(6-4-17)27-28(31)38-29(37-27)23(12-26(43)34-15-22-14-32-18(2)13-33-22)36-25(42)10-7-20-11-21(30)8-9-24(20)41-16-35-39-40-41;1-17-2-4-18(5-3-17)25-26(29)33-27(32-25)21(15-24(39)36-10-12-40-13-11-36)31-23(38)9-6-19-14-20(28)7-8-22(19)37-16-30-34-35-37;1-13-2-4-14(5-3-13)21-22(25)29-23(28-21)17(11-20(34)35)27-19(33)9-6-15-10-16(24)7-8-18(15)32-12-26-30-31-32/h3-6,8-9,11,13-14,16,23H,7,10,12,15H2,1-2H3,(H,34,43)(H,36,42)(H,37,38);2-5,7-8,14,16,21H,6,9-13,15H2,1H3,(H,31,38)(H,32,33);2-5,7-8,10,12,17H,6,9,11H2,1H3,(H,27,33)(H,28,29)(H,34,35)/t23-;21-;17-/m000/s1.

What are the key properties of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide has a molecular weight of 1717.37 g/mol, XLogP of 11.90, 29 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 91543644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).