About tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 10163045) has the molecular formula C25H33N5O5
and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate |
|---|
| PubChem CID | 10163045 |
|---|
| Molecular Formula | C25H33N5O5 |
|---|
| Molecular Weight | 483.57 g/mol |
|---|
| Exact Mass | 483.25 |
|---|
| IUPAC Name | tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate |
|---|
| SMILES | [H]/N=C(\N)c1cccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1 |
|---|
| InChI | InChI=1S/C25H33N5O5/c1-25(2,3)35-24(33)30-20(16-34-15-17-8-5-4-6-9-17)23(32)29-14-21(31)28-13-18-10-7-11-19(12-18)22(26)27/h4-12,20H,13-16H2,1-3H3,(H3,26,27)(H,28,31)(H,29,32)(H,30,33)/t20-/m1/s1 |
|---|
| InChIKey | MVPKMPWWIZQVRS-HXUWFJFHSA-N |
|---|
| XLogP | 1.81 |
|---|
| TPSA | 155.63 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 483.57 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]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-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 10163045) is tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is [H]/N=C(\N)c1cccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is MVPKMPWWIZQVRS-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-25(2,3)35-24(33)30-20(16-34-15-17-8-5-4-6-9-17)23(32)29-14-21(31)28-13-18-10-7-11-19(12-18)22(26)27/h4-12,20H,13-16H2,1-3H3,(H3,26,27)(H,28,31)(H,29,32)(H,30,33)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 1.81, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 10163045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).