About (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol
(5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol (PubChem CID 155706975) has the molecular formula C25H45N3O3S
and a molecular weight of 467.72 g/mol. Its IUPAC name is (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol.
Molecular Properties
| Compound Name | (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol |
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| PubChem CID | 155706975 |
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| Molecular Formula | C25H45N3O3S |
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| Molecular Weight | 467.72 g/mol |
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| Exact Mass | 467.32 |
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| IUPAC Name | (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol |
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| SMILES | C/C=C\C.CNC(=O)CCCCc1ccc(CO[C@H](C)C(N)CCC(N)=O)c(C)c1.CS |
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| InChI | InChI=1S/C20H33N3O3.C4H8.CH4S/c1-14-12-16(6-4-5-7-20(25)23-3)8-9-17(14)13-26-15(2)18(21)10-11-19(22)24;1-3-4-2;1-2/h8-9,12,15,18H,4-7,10-11,13,21H2,1-3H3,(H2,22,24)(H,23,25);3-4H,1-2H3;2H,1H3/b;4-3-;/t15-,18?;;/m1../s1 |
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| InChIKey | XRJDISWLJCNBHQ-IGQWILMASA-N |
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| XLogP | 4.08 |
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| TPSA | 107.44 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 467.72 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol?
The IUPAC name of (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol (CID 155706975) is (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol.
What is the SMILES notation for (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol?
The canonical SMILES for (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol is C/C=C\C.CNC(=O)CCCCc1ccc(CO[C@H](C)C(N)CCC(N)=O)c(C)c1.CS.
What is the InChIKey of (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol?
The InChIKey is XRJDISWLJCNBHQ-IGQWILMASA-N. The full InChI is InChI=1S/C20H33N3O3.C4H8.CH4S/c1-14-12-16(6-4-5-7-20(25)23-3)8-9-17(14)13-26-15(2)18(21)10-11-19(22)24;1-3-4-2;1-2/h8-9,12,15,18H,4-7,10-11,13,21H2,1-3H3,(H2,22,24)(H,23,25);3-4H,1-2H3;2H,1H3/b;4-3-;/t15-,18?;;/m1../s1.
What are the key properties of (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol?
(5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol has a molecular weight of 467.72 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol is sourced from PubChem (CID 155706975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).