About N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide
N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide (PubChem CID 158247991) has the molecular formula C25H44N4O5S
and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide.
Molecular Properties
| Compound Name | N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide |
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| PubChem CID | 158247991 |
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| Molecular Formula | C25H44N4O5S |
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| Molecular Weight | 512.72 g/mol |
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| Exact Mass | 512.30 |
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| IUPAC Name | N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide |
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| SMILES | CNCCC(=O)[C@H](CCCCNC(=O)CCCCCSC1CC(=O)N(C)C1=O)CC(=O)CCCN |
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| InChI | InChI=1S/C25H44N4O5S/c1-27-15-12-21(31)19(17-20(30)10-8-13-26)9-5-6-14-28-23(32)11-4-3-7-16-35-22-18-24(33)29(2)25(22)34/h19,22,27H,3-18,26H2,1-2H3,(H,28,32)/t19-,22?/m1/s1 |
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| InChIKey | GGJBWCVQUIZRFA-LCQOSCCDSA-N |
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| XLogP | 1.82 |
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| TPSA | 138.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.72 |
| LogP ≤ 5 | 1.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide?
The IUPAC name of N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide (CID 158247991) is N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide.
What is the SMILES notation for N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide?
The canonical SMILES for N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide is CNCCC(=O)[C@H](CCCCNC(=O)CCCCCSC1CC(=O)N(C)C1=O)CC(=O)CCCN.
What is the InChIKey of N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide?
The InChIKey is GGJBWCVQUIZRFA-LCQOSCCDSA-N. The full InChI is InChI=1S/C25H44N4O5S/c1-27-15-12-21(31)19(17-20(30)10-8-13-26)9-5-6-14-28-23(32)11-4-3-7-16-35-22-18-24(33)29(2)25(22)34/h19,22,27H,3-18,26H2,1-2H3,(H,28,32)/t19-,22?/m1/s1.
What are the key properties of N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide?
N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide has a molecular weight of 512.72 g/mol, XLogP of 1.82, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-10-amino-5-[3-(methylamino)propanoyl]-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide is sourced from PubChem (CID 158247991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).