(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide

C39H48Cl2N6O4 — CID 157307912

About (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide

(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide (PubChem CID 157307912) has the molecular formula C39H48Cl2N6O4 and a molecular weight of 735.76 g/mol. Its IUPAC name is (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide
• PubChem CID: 157307912
• Molecular Formula: C39H48Cl2N6O4
• Molecular Weight: 735.76 g/mol
• Exact Mass: 734.31
• IUPAC Name: (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide
• SMILES: C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCNC1
• InChI: InChI=1S/C39H48Cl2N6O4/c1-26(37(49)44-33(24-48)38(50)45-39(18-5-19-42-25-39)21-27-7-13-30(40)14-8-27)6-9-29-10-15-31(41)20-35(29)51-32-16-11-28(12-17-32)34-22-43-36(47(34)4)23-46(2)3/h7-8,10-17,20,22,26,33,42,48H,5-6,9,18-19,21,23-25H2,1-4H3,(H,44,49)(H,45,50)/t26-,33+,39-/m1/s1
• InChIKey: QERWYBJPWDMFQK-YLKRZJMWSA-N
• XLogP: 5.77
• TPSA: 120.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.76
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide (CID 157307912) is (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide is C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.

What is the InChIKey of (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide?

The InChIKey is QERWYBJPWDMFQK-YLKRZJMWSA-N. The full InChI is InChI=1S/C39H48Cl2N6O4/c1-26(37(49)44-33(24-48)38(50)45-39(18-5-19-42-25-39)21-27-7-13-30(40)14-8-27)6-9-29-10-15-31(41)20-35(29)51-32-16-11-28(12-17-32)34-22-43-36(47(34)4)23-46(2)3/h7-8,10-17,20,22,26,33,42,48H,5-6,9,18-19,21,23-25H2,1-4H3,(H,44,49)(H,45,50)/t26-,33+,39-/m1/s1.

What are the key properties of (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide?

(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide has a molecular weight of 735.76 g/mol, XLogP of 5.77, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 157307912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).