About (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10025377) has the molecular formula C18H32N8O4
and a molecular weight of 424.51 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide |
|---|
| PubChem CID | 10025377 |
|---|
| Molecular Formula | C18H32N8O4 |
|---|
| Molecular Weight | 424.51 g/mol |
|---|
| Exact Mass | 424.25 |
|---|
| IUPAC Name | (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide |
|---|
| SMILES | NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O |
|---|
| InChI | InChI=1S/C18H32N8O4/c19-10-14(27)25-8-3-6-13(25)16(29)24-11(4-1-7-23-18(21)22)17(30)26-9-2-5-12(26)15(20)28/h11-13H,1-10,19H2,(H2,20,28)(H,24,29)(H4,21,22,23)/t11-,12-,13-/m0/s1 |
|---|
| InChIKey | SCCTZYGEMPQRCV-AVGNSLFASA-N |
|---|
| XLogP | -3.05 |
|---|
| TPSA | 203.23 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 424.51 |
| LogP ≤ 5 | -3.05 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide 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 (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 10025377) is (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is SCCTZYGEMPQRCV-AVGNSLFASA-N. The full InChI is InChI=1S/C18H32N8O4/c19-10-14(27)25-8-3-6-13(25)16(29)24-11(4-1-7-23-18(21)22)17(30)26-9-2-5-12(26)15(20)28/h11-13H,1-10,19H2,(H2,20,28)(H,24,29)(H4,21,22,23)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 424.51 g/mol, XLogP of -3.05, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10025377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).