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

C26H31N3O5 — CID 5278791

IUPACmethyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCCCCNC(=O)C(c1ccccc1)N1C(=O)CC1C(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C26H31N3O5/c1-3-4-15-27-25(32)23(19-13-9-6-10-14-19)29-21(17-22(29)30)24(31)28-20(26(33)34-2)16-18-11-7-5-8-12-18/h5-14,20-21,23H,3-4,15-17H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyPSIRPKZLHLWRBQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.15
Rot. Bonds11

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

methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 5278791) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID5278791
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namemethyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCCCCNC(=O)C(c1ccccc1)N1C(=O)CC1C(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C26H31N3O5/c1-3-4-15-27-25(32)23(19-13-9-6-10-14-19)29-21(17-22(29)30)24(31)28-20(26(33)34-2)16-18-11-7-5-8-12-18/h5-14,20-21,23H,3-4,15-17H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyPSIRPKZLHLWRBQ-UHFFFAOYSA-N
XLogP2.15
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate (CID 5278791) is methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate is CCCCNC(=O)C(c1ccccc1)N1C(=O)CC1C(=O)NC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is PSIRPKZLHLWRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-4-15-27-25(32)23(19-13-9-6-10-14-19)29-21(17-22(29)30)24(31)28-20(26(33)34-2)16-18-11-7-5-8-12-18/h5-14,20-21,23H,3-4,15-17H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 465.55 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5278791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).