5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide

C33H40N4O4 — CID 58831884

About 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide

5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide (PubChem CID 58831884) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
• PubChem CID: 58831884
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
• SMILES: CCCCN(C(=O)NC)c1cccc(-c2ccc(OC(C)C)c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c2)c1
• InChI: InChI=1S/C33H40N4O4/c1-5-6-16-37(33(40)34-4)27-11-9-10-23(18-27)24-14-15-31(41-22(2)3)29(19-24)32(39)36-26(21-38)17-25-20-35-30-13-8-7-12-28(25)30/h7-15,18-20,22,26,35,38H,5-6,16-17,21H2,1-4H3,(H,34,40)(H,36,39)/t26-/m1/s1
• InChIKey: FGMVOJLGCOLNNS-AREMUKBSSA-N
• XLogP: 5.90
• TPSA: 106.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?

The IUPAC name of 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide (CID 58831884) is 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide.

What is the SMILES notation for 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?

The canonical SMILES for 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide is CCCCN(C(=O)NC)c1cccc(-c2ccc(OC(C)C)c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c2)c1.

What is the InChIKey of 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?

The InChIKey is FGMVOJLGCOLNNS-AREMUKBSSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-5-6-16-37(33(40)34-4)27-11-9-10-23(18-27)24-14-15-31(41-22(2)3)29(19-24)32(39)36-26(21-38)17-25-20-35-30-13-8-7-12-28(25)30/h7-15,18-20,22,26,35,38H,5-6,16-17,21H2,1-4H3,(H,34,40)(H,36,39)/t26-/m1/s1.

What are the key properties of 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?

5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide has a molecular weight of 556.71 g/mol, XLogP of 5.90, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[butyl(methylcarbamoyl)amino]phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 58831884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).