N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane

C39H66N6O12-2 — CID 157303506

IUPACN-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane
SMILESC.CC(C)C[C@H](/N=C(\[O-])OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CC(C)C[C@H](/N=C(\[O-])OC(C)(C)C)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C24H38N4O6.C14H26N2O6.CH4/c1-15(2)13-17(26-23(33)34-24(3,4)5)20(30)21(31)25-14-18(29)27-19(22(32)28(6)7)16-11-9-8-10-12-16;1-8(2)6-9(16-13(21)22-14(3,4)5)11(19)12(20)15-7-10(17)18;/h8-12,15,17,19-20,30H,13-14H2,1-7H3,(H,25,31)(H,26,33)(H,27,29);8-9,11,19H,6-7H2,1-5H3,(H,15,20)(H,16,21)(H,17,18);1H4/p-2/t17-,19-,20?;9-,11?;/m00./s1
InChIKeySBVBOJOEGGMWPH-WHPVEYTBSA-L
MW810.99 g/mol
LogP0.49
Rot. Bonds17

About N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane

N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane (PubChem CID 157303506) has the molecular formula C39H66N6O12-2 and a molecular weight of 810.99 g/mol. Its IUPAC name is N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane.

Molecular Properties

Compound NameN-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane
PubChem CID157303506
Molecular FormulaC39H66N6O12-2
Molecular Weight810.99 g/mol
Exact Mass810.47
IUPAC NameN-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane
SMILESC.CC(C)C[C@H](/N=C(\[O-])OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CC(C)C[C@H](/N=C(\[O-])OC(C)(C)C)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C24H38N4O6.C14H26N2O6.CH4/c1-15(2)13-17(26-23(33)34-24(3,4)5)20(30)21(31)25-14-18(29)27-19(22(32)28(6)7)16-11-9-8-10-12-16;1-8(2)6-9(16-13(21)22-14(3,4)5)11(19)12(20)15-7-10(17)18;/h8-12,15,17,19-20,30H,13-14H2,1-7H3,(H,25,31)(H,26,33)(H,27,29);8-9,11,19H,6-7H2,1-5H3,(H,15,20)(H,16,21)(H,17,18);1H4/p-2/t17-,19-,20?;9-,11?;/m00./s1
InChIKeySBVBOJOEGGMWPH-WHPVEYTBSA-L
XLogP0.49
TPSA274.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane?
The IUPAC name of N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane (CID 157303506) is N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane.
What is the SMILES notation for N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane?
The canonical SMILES for N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane is C.CC(C)C[C@H](/N=C(\[O-])OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CC(C)C[C@H](/N=C(\[O-])OC(C)(C)C)C(O)C(=O)NCC(=O)O.
What is the InChIKey of N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane?
The InChIKey is SBVBOJOEGGMWPH-WHPVEYTBSA-L. The full InChI is InChI=1S/C24H38N4O6.C14H26N2O6.CH4/c1-15(2)13-17(26-23(33)34-24(3,4)5)20(30)21(31)25-14-18(29)27-19(22(32)28(6)7)16-11-9-8-10-12-16;1-8(2)6-9(16-13(21)22-14(3,4)5)11(19)12(20)15-7-10(17)18;/h8-12,15,17,19-20,30H,13-14H2,1-7H3,(H,25,31)(H,26,33)(H,27,29);8-9,11,19H,6-7H2,1-5H3,(H,15,20)(H,16,21)(H,17,18);1H4/p-2/t17-,19-,20?;9-,11?;/m00./s1.
What are the key properties of N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane?
N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane has a molecular weight of 810.99 g/mol, XLogP of 0.49, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane is sourced from PubChem (CID 157303506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).