methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate

C26H31N3O5 — CID 5278776

IUPACmethyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(=O)N1C(C(=O)NCC(C)C)c1ccccc1
InChIInChI=1S/C26H31N3O5/c1-17(2)16-27-25(32)23(19-12-8-5-9-13-19)29-21(15-22(29)30)24(31)28-20(26(33)34-3)14-18-10-6-4-7-11-18/h4-13,17,20-21,23H,14-16H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyDKRURVICFIISLG-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.00
Rot. Bonds10

About methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 5278776) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID5278776
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namemethyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC(=O)N1C(C(=O)NCC(C)C)c1ccccc1
InChIInChI=1S/C26H31N3O5/c1-17(2)16-27-25(32)23(19-12-8-5-9-13-19)29-21(15-22(29)30)24(31)28-20(26(33)34-3)14-18-10-6-4-7-11-18/h4-13,17,20-21,23H,14-16H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyDKRURVICFIISLG-UHFFFAOYSA-N
XLogP2.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate (CID 5278776) is methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)C1CC(=O)N1C(C(=O)NCC(C)C)c1ccccc1.
What is the InChIKey of methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is DKRURVICFIISLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17(2)16-27-25(32)23(19-12-8-5-9-13-19)29-21(15-22(29)30)24(31)28-20(26(33)34-3)14-18-10-6-4-7-11-18/h4-13,17,20-21,23H,14-16H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 465.55 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5278776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).