About N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide (PubChem CID 6321266) has the molecular formula C17H37N7O3
and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide.
Molecular Properties
| Compound Name | N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide |
|---|
| PubChem CID | 6321266 |
|---|
| Molecular Formula | C17H37N7O3 |
|---|
| Molecular Weight | 387.53 g/mol |
|---|
| Exact Mass | 387.30 |
|---|
| IUPAC Name | N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide |
|---|
| SMILES | NCCCNCCCCNC(=O)[C@@H](O)NC(=O)CCCCCCN=C(N)N |
|---|
| InChI | InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/t16-/m1/s1 |
|---|
| InChIKey | IDINUJSAMVOPCM-MRXNPFEDSA-N |
|---|
| XLogP | -1.52 |
|---|
| TPSA | 180.88 Ų |
|---|
| H-Bond Donors | 7 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 17 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 387.53 |
| LogP ≤ 5 | -1.52 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide 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 N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
The IUPAC name of N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide (CID 6321266) is N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide.
What is the SMILES notation for N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
The canonical SMILES for N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide is NCCCNCCCCNC(=O)[C@@H](O)NC(=O)CCCCCCN=C(N)N.
What is the InChIKey of N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
The InChIKey is IDINUJSAMVOPCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/t16-/m1/s1.
What are the key properties of N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide has a molecular weight of 387.53 g/mol, XLogP of -1.52, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide is sourced from PubChem (CID 6321266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).