methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate

C30H41N3O5 — CID 91286543

IUPACmethyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate
SMILESCOC(=O)C[C@@H](CC(C)C)C(=O)NC(C(=O)N(C)CCN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H41N3O5/c1-22(2)20-26(21-27(34)37-4)29(35)31-28(30(36)32(3)14-15-33-16-18-38-19-17-33)25-12-10-24(11-13-25)23-8-6-5-7-9-23/h5-13,22,26,28H,14-21H2,1-4H3,(H,31,35)/t26-,28?/m1/s1
InChIKeyZQCNYADSPIJDRA-HSLSYKTRSA-N
MW523.67 g/mol
LogP3.53
Rot. Bonds12

About methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate

methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate (PubChem CID 91286543) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate.

Molecular Properties

Compound Namemethyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate
PubChem CID91286543
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Namemethyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate
SMILESCOC(=O)C[C@@H](CC(C)C)C(=O)NC(C(=O)N(C)CCN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H41N3O5/c1-22(2)20-26(21-27(34)37-4)29(35)31-28(30(36)32(3)14-15-33-16-18-38-19-17-33)25-12-10-24(11-13-25)23-8-6-5-7-9-23/h5-13,22,26,28H,14-21H2,1-4H3,(H,31,35)/t26-,28?/m1/s1
InChIKeyZQCNYADSPIJDRA-HSLSYKTRSA-N
XLogP3.53
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate?
The IUPAC name of methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate (CID 91286543) is methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate.
What is the SMILES notation for methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate?
The canonical SMILES for methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate is COC(=O)C[C@@H](CC(C)C)C(=O)NC(C(=O)N(C)CCN1CCOCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate?
The InChIKey is ZQCNYADSPIJDRA-HSLSYKTRSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-22(2)20-26(21-27(34)37-4)29(35)31-28(30(36)32(3)14-15-33-16-18-38-19-17-33)25-12-10-24(11-13-25)23-8-6-5-7-9-23/h5-13,22,26,28H,14-21H2,1-4H3,(H,31,35)/t26-,28?/m1/s1.
What are the key properties of methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate?
methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate has a molecular weight of 523.67 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-methyl-3-[[2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]hexanoate is sourced from PubChem (CID 91286543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).