About (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide (PubChem CID 70701971) has the molecular formula C19H29FN6O3
and a molecular weight of 408.48 g/mol. Its IUPAC name is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide.
Molecular Properties
| Compound Name | (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide |
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| PubChem CID | 70701971 |
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| Molecular Formula | C19H29FN6O3 |
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| Molecular Weight | 408.48 g/mol |
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| Exact Mass | 408.23 |
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| IUPAC Name | (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide |
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| SMILES | CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O |
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| InChI | InChI=1S/C19H29FN6O3/c1-3-23-17(28)16(11-13-6-8-14(20)9-7-13)26-18(29)15(25-12(2)27)5-4-10-24-19(21)22/h6-9,15-16H,3-5,10-11H2,1-2H3,(H,23,28)(H,25,27)(H,26,29)(H4,21,22,24)/t15-,16-/m0/s1 |
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| InChIKey | MANQNTALEMGDFM-HOTGVXAUSA-N |
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| XLogP | -0.45 |
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| TPSA | 151.70 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 408.48 |
| LogP ≤ 5 | -0.45 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 4 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide (CID 70701971) is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide is CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide?
The InChIKey is MANQNTALEMGDFM-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H29FN6O3/c1-3-23-17(28)16(11-13-6-8-14(20)9-7-13)26-18(29)15(25-12(2)27)5-4-10-24-19(21)22/h6-9,15-16H,3-5,10-11H2,1-2H3,(H,23,28)(H,25,27)(H,26,29)(H4,21,22,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide?
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide has a molecular weight of 408.48 g/mol, XLogP of -0.45, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 70701971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).