methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate

C26H40N2O7 — CID 73203539

IUPACmethyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(CCC(C)C)CC(O)C(Cc1ccccc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C26H40N2O7/c1-18(2)10-11-20(27-23(30)12-14-25(32)34-3)17-22(29)21(16-19-8-6-5-7-9-19)28-24(31)13-15-26(33)35-4/h5-9,18,20-22,29H,10-17H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyHCADVMBSJYRCNE-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.29
Rot. Bonds16

About methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate

methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate (PubChem CID 73203539) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate
PubChem CID73203539
Molecular FormulaC26H40N2O7
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Namemethyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(CCC(C)C)CC(O)C(Cc1ccccc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C26H40N2O7/c1-18(2)10-11-20(27-23(30)12-14-25(32)34-3)17-22(29)21(16-19-8-6-5-7-9-19)28-24(31)13-15-26(33)35-4/h5-9,18,20-22,29H,10-17H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyHCADVMBSJYRCNE-UHFFFAOYSA-N
XLogP2.29
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate (CID 73203539) is methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)NC(CCC(C)C)CC(O)C(Cc1ccccc1)NC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate?
The InChIKey is HCADVMBSJYRCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O7/c1-18(2)10-11-20(27-23(30)12-14-25(32)34-3)17-22(29)21(16-19-8-6-5-7-9-19)28-24(31)13-15-26(33)35-4/h5-9,18,20-22,29H,10-17H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate?
methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate has a molecular weight of 492.61 g/mol, XLogP of 2.29, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 73203539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).