N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide

C38H51IN2O4 — CID 162402085

About N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide

N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide (PubChem CID 162402085) has the molecular formula C38H51IN2O4 and a molecular weight of 726.74 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide
• PubChem CID: 162402085
• Molecular Formula: C38H51IN2O4
• Molecular Weight: 726.74 g/mol
• Exact Mass: 726.29
• IUPAC Name: N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide
• SMILES: Cc1cc(C)c(C(=O)N[C@H](COc2cccc(OC[C@@H](NC(=O)c3c(C)cc(C)cc3C)C(C)(C)C)c2I)C(C)(C)C)c(C)c1
• InChI: InChI=1S/C38H51IN2O4/c1-22-16-24(3)32(25(4)17-22)35(42)40-30(37(7,8)9)20-44-28-14-13-15-29(34(28)39)45-21-31(38(10,11)12)41-36(43)33-26(5)18-23(2)19-27(33)6/h13-19,30-31H,20-21H2,1-12H3,(H,40,42)(H,41,43)/t30-,31-/m1/s1
• InChIKey: GRGUDSUDMWBFTP-FIRIVFDPSA-N
• XLogP: 8.59
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.74
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide?

The IUPAC name of N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide (CID 162402085) is N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide.

What is the SMILES notation for N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide?

The canonical SMILES for N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)N[C@H](COc2cccc(OC[C@@H](NC(=O)c3c(C)cc(C)cc3C)C(C)(C)C)c2I)C(C)(C)C)c(C)c1.

What is the InChIKey of N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide?

The InChIKey is GRGUDSUDMWBFTP-FIRIVFDPSA-N. The full InChI is InChI=1S/C38H51IN2O4/c1-22-16-24(3)32(25(4)17-22)35(42)40-30(37(7,8)9)20-44-28-14-13-15-29(34(28)39)45-21-31(38(10,11)12)41-36(43)33-26(5)18-23(2)19-27(33)6/h13-19,30-31H,20-21H2,1-12H3,(H,40,42)(H,41,43)/t30-,31-/m1/s1.

What are the key properties of N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide?

N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide has a molecular weight of 726.74 g/mol, XLogP of 8.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 162402085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).