N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide

C34H46N6O3 — CID 159638589

About N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide

N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide (PubChem CID 159638589) has the molecular formula C34H46N6O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide
• PubChem CID: 159638589
• Molecular Formula: C34H46N6O3
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.36
• IUPAC Name: N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide
• SMILES: CC(C)Oc1ccc(C(=O)C[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn(CCN)c(C(C)(C)C)n3)cc2)cc1C#N
• InChI: InChI=1S/C34H46N6O3/c1-23(2)43-31-13-12-27(18-28(31)19-36)30(41)17-25(20-37-32(42)22-39(6)7)16-24-8-10-26(11-9-24)29-21-40(15-14-35)33(38-29)34(3,4)5/h8-13,18,21,23,25H,14-17,20,22,35H2,1-7H3,(H,37,42)/t25-/m1/s1
• InChIKey: MQBBWWOGKVOJJV-RUZDIDTESA-N
• XLogP: 4.57
• TPSA: 126.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide (CID 159638589) is N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide is CC(C)Oc1ccc(C(=O)C[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn(CCN)c(C(C)(C)C)n3)cc2)cc1C#N.

What is the InChIKey of N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide?

The InChIKey is MQBBWWOGKVOJJV-RUZDIDTESA-N. The full InChI is InChI=1S/C34H46N6O3/c1-23(2)43-31-13-12-27(18-28(31)19-36)30(41)17-25(20-37-32(42)22-39(6)7)16-24-8-10-26(11-9-24)29-21-40(15-14-35)33(38-29)34(3,4)5/h8-13,18,21,23,25H,14-17,20,22,35H2,1-7H3,(H,37,42)/t25-/m1/s1.

What are the key properties of N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide?

N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide has a molecular weight of 586.78 g/mol, XLogP of 4.57, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 159638589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).