About tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate (PubChem CID 54297472) has the molecular formula C34H41N3O4
and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate |
|---|
| PubChem CID | 54297472 |
|---|
| Molecular Formula | C34H41N3O4 |
|---|
| Molecular Weight | 555.72 g/mol |
|---|
| Exact Mass | 555.31 |
|---|
| IUPAC Name | tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate |
|---|
| SMILES | CCC(C)C(NC(=O)c1ccc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cc1)C(CO)Cc1cccc(C#N)c1 |
|---|
| InChI | InChI=1S/C34H41N3O4/c1-6-23(2)31(30(22-38)18-24-9-7-10-25(17-24)20-35)37-32(39)28-15-13-27(14-16-28)29-12-8-11-26(19-29)21-36-33(40)41-34(3,4)5/h7-17,19,23,30-31,38H,6,18,21-22H2,1-5H3,(H,36,40)(H,37,39) |
|---|
| InChIKey | SBUHJHQVRLPIOL-UHFFFAOYSA-N |
|---|
| XLogP | 6.25 |
|---|
| TPSA | 111.45 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 555.72 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate (CID 54297472) is tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate is CCC(C)C(NC(=O)c1ccc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cc1)C(CO)Cc1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is SBUHJHQVRLPIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-6-23(2)31(30(22-38)18-24-9-7-10-25(17-24)20-35)37-32(39)28-15-13-27(14-16-28)29-12-8-11-26(19-29)21-36-33(40)41-34(3,4)5/h7-17,19,23,30-31,38H,6,18,21-22H2,1-5H3,(H,36,40)(H,37,39).
What are the key properties of tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-[[1-(3-cyanophenyl)-2-(hydroxymethyl)-4-methylhexan-3-yl]carbamoyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 54297472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).