(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid

C26H32ClN5O4 — CID 167414629

About (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid

(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid (PubChem CID 167414629) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid
• PubChem CID: 167414629
• Molecular Formula: C26H32ClN5O4
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.21
• IUPAC Name: (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid
• SMILES: CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3CN[C@@H](CC(=O)N(C)C)C(=O)O)cc2)n1C
• InChI: InChI=1S/C26H32ClN5O4/c1-30(2)16-24-29-15-22(32(24)5)17-7-10-20(11-8-17)36-23-12-19(27)9-6-18(23)14-28-21(26(34)35)13-25(33)31(3)4/h6-12,15,21,28H,13-14,16H2,1-5H3,(H,34,35)/t21-/m0/s1
• InChIKey: YVIQFIOGMVMKRI-NRFANRHFSA-N
• XLogP: 3.62
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid (CID 167414629) is (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid is CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3CN[C@@H](CC(=O)N(C)C)C(=O)O)cc2)n1C.

What is the InChIKey of (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid?

The InChIKey is YVIQFIOGMVMKRI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-30(2)16-24-29-15-22(32(24)5)17-7-10-20(11-8-17)36-23-12-19(27)9-6-18(23)14-28-21(26(34)35)13-25(33)31(3)4/h6-12,15,21,28H,13-14,16H2,1-5H3,(H,34,35)/t21-/m0/s1.

What are the key properties of (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid?

(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid has a molecular weight of 514.03 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 167414629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).