About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide (PubChem CID 46889984) has the molecular formula C13H25N7O4
and a molecular weight of 343.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide.
Molecular Properties
| Compound Name | (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide |
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| PubChem CID | 46889984 |
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| Molecular Formula | C13H25N7O4 |
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| Molecular Weight | 343.39 g/mol |
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| Exact Mass | 343.20 |
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| IUPAC Name | (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide |
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| SMILES | C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC=O)C(N)=O |
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| InChI | InChI=1S/C13H25N7O4/c1-7(10(14)22)19-12(24)9(4-3-5-17-13(15)16)20-11(23)8(2)18-6-21/h6-9H,3-5H2,1-2H3,(H2,14,22)(H,18,21)(H,19,24)(H,20,23)(H4,15,16,17)/t7-,8-,9-/m0/s1 |
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| InChIKey | FEPXALARCRYGSN-CIUDSAMLSA-N |
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| XLogP | -3.35 |
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| TPSA | 194.79 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 343.39 |
| LogP ≤ 5 | -3.35 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide (CID 46889984) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC=O)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide?
The InChIKey is FEPXALARCRYGSN-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H25N7O4/c1-7(10(14)22)19-12(24)9(4-3-5-17-13(15)16)20-11(23)8(2)18-6-21/h6-9H,3-5H2,1-2H3,(H2,14,22)(H,18,21)(H,19,24)(H,20,23)(H4,15,16,17)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide?
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide has a molecular weight of 343.39 g/mol, XLogP of -3.35, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-formamidopropanoyl]amino]pentanamide is sourced from PubChem (CID 46889984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).