ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate

C26H32N2O6 — CID 23240733

IUPACethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-4-33-25(31)23(29)21(16-19-11-7-5-8-12-19)27-24(30)22(15-18(2)3)28-26(32)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyHXBBAHFTXYKHGX-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.19
Rot. Bonds12

About ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate

ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate (PubChem CID 23240733) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate
PubChem CID23240733
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nameethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-4-33-25(31)23(29)21(16-19-11-7-5-8-12-19)27-24(30)22(15-18(2)3)28-26(32)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyHXBBAHFTXYKHGX-UHFFFAOYSA-N
XLogP3.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate (CID 23240733) is ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate is CCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate?
The InChIKey is HXBBAHFTXYKHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-4-33-25(31)23(29)21(16-19-11-7-5-8-12-19)27-24(30)22(15-18(2)3)28-26(32)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,30)(H,28,32).
What are the key properties of ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate?
ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate has a molecular weight of 468.55 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 23240733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).