About tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate
tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate (PubChem CID 67536488) has the molecular formula C30H33ClN4O4
and a molecular weight of 549.07 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate |
|---|
| PubChem CID | 67536488 |
|---|
| Molecular Formula | C30H33ClN4O4 |
|---|
| Molecular Weight | 549.07 g/mol |
|---|
| Exact Mass | 548.22 |
|---|
| IUPAC Name | tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate |
|---|
| SMILES | Cc1cnccc1NC(=O)c1ccc(C(CNC(=O)C2(c3ccc(Cl)cc3)CC2)NC(=O)OC(C)(C)C)cc1 |
|---|
| InChI | InChI=1S/C30H33ClN4O4/c1-19-17-32-16-13-24(19)34-26(36)21-7-5-20(6-8-21)25(35-28(38)39-29(2,3)4)18-33-27(37)30(14-15-30)22-9-11-23(31)12-10-22/h5-13,16-17,25H,14-15,18H2,1-4H3,(H,33,37)(H,35,38)(H,32,34,36) |
|---|
| InChIKey | XXIHMKBWTQUXMN-UHFFFAOYSA-N |
|---|
| XLogP | 5.71 |
|---|
| TPSA | 109.42 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 549.07 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]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-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate (CID 67536488) is tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate is Cc1cnccc1NC(=O)c1ccc(C(CNC(=O)C2(c3ccc(Cl)cc3)CC2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is XXIHMKBWTQUXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-19-17-32-16-13-24(19)34-26(36)21-7-5-20(6-8-21)25(35-28(38)39-29(2,3)4)18-33-27(37)30(14-15-30)22-9-11-23(31)12-10-22/h5-13,16-17,25H,14-15,18H2,1-4H3,(H,33,37)(H,35,38)(H,32,34,36).
What are the key properties of tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 549.07 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-1-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 67536488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).