About 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide (PubChem CID 44569301) has the molecular formula C26H38N6O4S
and a molecular weight of 530.70 g/mol. Its IUPAC name is 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide.
Molecular Properties
| Compound Name | 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide |
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| PubChem CID | 44569301 |
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| Molecular Formula | C26H38N6O4S |
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| Molecular Weight | 530.70 g/mol |
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| Exact Mass | 530.27 |
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| IUPAC Name | 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide |
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| SMILES | NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(CN)c2)C(=O)N2CCC(CCN)CC2)c1 |
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| InChI | InChI=1S/C26H38N6O4S/c27-11-7-19-9-13-32(14-10-19)26(34)24(16-20-3-1-4-21(15-20)18-29)31-37(35,36)23-6-2-5-22(17-23)30-25(33)8-12-28/h1-6,15,17,19,24,31H,7-14,16,18,27-29H2,(H,30,33)/t24-/m0/s1 |
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| InChIKey | FHYYSYMCUOCQDL-DEOSSOPVSA-N |
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| XLogP | 0.91 |
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| TPSA | 173.64 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.70 |
| LogP ≤ 5 | 0.91 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
The IUPAC name of 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide (CID 44569301) is 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
The canonical SMILES for 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide is NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(CN)c2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
The InChIKey is FHYYSYMCUOCQDL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H38N6O4S/c27-11-7-19-9-13-32(14-10-19)26(34)24(16-20-3-1-4-21(15-20)18-29)31-37(35,36)23-6-2-5-22(17-23)30-25(33)8-12-28/h1-6,15,17,19,24,31H,7-14,16,18,27-29H2,(H,30,33)/t24-/m0/s1.
What are the key properties of 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide?
3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide has a molecular weight of 530.70 g/mol, XLogP of 0.91, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-[3-(aminomethyl)phenyl]-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 44569301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).