About [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
[(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium (PubChem CID 123850825) has the molecular formula C34H65N4O10+
and a molecular weight of 689.91 g/mol. Its IUPAC name is [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium.
Molecular Properties
| Compound Name | [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium |
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| PubChem CID | 123850825 |
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| Molecular Formula | C34H65N4O10+ |
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| Molecular Weight | 689.91 g/mol |
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| Exact Mass | 689.47 |
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| IUPAC Name | [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium |
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| SMILES | CC(C)(C)OC(=O)NCC[N+](C)(CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C34H64N4O10/c1-30(2,3)44-25(39)24(37(28(42)47-33(10,11)12)29(43)48-34(13,14)15)18-17-21-38(16,22-19-35-26(40)45-31(4,5)6)23-20-36-27(41)46-32(7,8)9/h24H,17-23H2,1-16H3,(H-,35,36,40,41)/p+1/t24-/m0/s1 |
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| InChIKey | YDKIUIOGKFMTID-DEOSSOPVSA-O |
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| XLogP | 6.15 |
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| TPSA | 158.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 689.91 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium?
The IUPAC name of [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium (CID 123850825) is [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium.
What is the SMILES notation for [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium?
The canonical SMILES for [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium is CC(C)(C)OC(=O)NCC[N+](C)(CCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium?
The InChIKey is YDKIUIOGKFMTID-DEOSSOPVSA-O. The full InChI is InChI=1S/C34H64N4O10/c1-30(2,3)44-25(39)24(37(28(42)47-33(10,11)12)29(43)48-34(13,14)15)18-17-21-38(16,22-19-35-26(40)45-31(4,5)6)23-20-36-27(41)46-32(7,8)9/h24H,17-23H2,1-16H3,(H-,35,36,40,41)/p+1/t24-/m0/s1.
What are the key properties of [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium?
[(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium has a molecular weight of 689.91 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-methyl-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium is sourced from PubChem (CID 123850825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).