(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide

C52H67Cl2N8O7+ — CID 146630367

About (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide

(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide (PubChem CID 146630367) has the molecular formula C52H67Cl2N8O7+ and a molecular weight of 987.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide
• PubChem CID: 146630367
• Molecular Formula: C52H67Cl2N8O7+
• Molecular Weight: 987.06 g/mol
• Exact Mass: 985.45
• IUPAC Name: (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide
• SMILES: C[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CCOC(C)(C)C)Cc2cccc[n+]2O)C1
• InChI: InChI=1S/C52H66Cl2N8O7/c1-35(55-30-39-14-19-41(54)28-46(39)69-43-20-15-37(16-21-43)45-31-56-47(60(45)7)32-59(5)6)48(64)57-44(33-63)49(65)58-52(29-36-12-17-40(53)18-13-36)23-10-24-61(34-52)50(66)38(22-26-68-51(2,3)4)27-42-11-8-9-25-62(42)67/h8-9,11-21,25,28,31,35,38,44,55,63H,10,22-24,26-27,29-30,32-34H2,1-7H3,(H2-,57,58,64,65,67)/p+1/t35-,38-,44-,52+/m0/s1
• InChIKey: ORACXGYYKCZTQF-QQKZJNNZSA-O
• XLogP: 6.51
• TPSA: 174.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.06
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide (CID 146630367) is (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide is C[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CCOC(C)(C)C)Cc2cccc[n+]2O)C1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide?

The InChIKey is ORACXGYYKCZTQF-QQKZJNNZSA-O. The full InChI is InChI=1S/C52H66Cl2N8O7/c1-35(55-30-39-14-19-41(54)28-46(39)69-43-20-15-37(16-21-43)45-31-56-47(60(45)7)32-59(5)6)48(64)57-44(33-63)49(65)58-52(29-36-12-17-40(53)18-13-36)23-10-24-61(34-52)50(66)38(22-26-68-51(2,3)4)27-42-11-8-9-25-62(42)67/h8-9,11-21,25,28,31,35,38,44,55,63H,10,22-24,26-27,29-30,32-34H2,1-7H3,(H2-,57,58,64,65,67)/p+1/t35-,38-,44-,52+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide?

(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide has a molecular weight of 987.06 g/mol, XLogP of 6.51, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide is sourced from PubChem (CID 146630367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).