About N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide (PubChem CID 155529699) has the molecular formula C25H49N5O2
and a molecular weight of 451.70 g/mol. Its IUPAC name is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide |
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| PubChem CID | 155529699 |
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| Molecular Formula | C25H49N5O2 |
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| Molecular Weight | 451.70 g/mol |
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| Exact Mass | 451.39 |
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| IUPAC Name | N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide |
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| SMILES | NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCC1 |
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| InChI | InChI=1S/C25H49N5O2/c26-14-8-17-27-15-6-7-16-28-18-9-19-29-25(32)23(20-21-10-2-1-3-11-21)30-24(31)22-12-4-5-13-22/h21-23,27-28H,1-20,26H2,(H,29,32)(H,30,31)/t23-/m0/s1 |
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| InChIKey | HCVVQYDWEUQYOH-QHCPKHFHSA-N |
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| XLogP | 2.45 |
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| TPSA | 108.28 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 32 |
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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 | 451.70 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide (CID 155529699) is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide is NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCC1.
What is the InChIKey of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide?
The InChIKey is HCVVQYDWEUQYOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H49N5O2/c26-14-8-17-27-15-6-7-16-28-18-9-19-29-25(32)23(20-21-10-2-1-3-11-21)30-24(31)22-12-4-5-13-22/h21-23,27-28H,1-20,26H2,(H,29,32)(H,30,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide?
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide has a molecular weight of 451.70 g/mol, XLogP of 2.45, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 155529699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).