ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate

C28H38N2O7S — CID 139799639

IUPACethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)CCCNS(=O)(=O)CC1CC(C)(C)Oc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C28H38N2O7S/c1-4-35-27(32)18-29-17-23(31)11-8-14-30-38(33,34)20-22-16-28(2,3)37-26-13-12-24(15-25(22)26)36-19-21-9-6-5-7-10-21/h5-7,9-10,12-13,15,22,29-30H,4,8,11,14,16-20H2,1-3H3
InChIKeyBQCSHVNRPLGEKC-UHFFFAOYSA-N
MW546.69 g/mol
LogP3.33
Rot. Bonds15

About ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate

ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate (PubChem CID 139799639) has the molecular formula C28H38N2O7S and a molecular weight of 546.69 g/mol. Its IUPAC name is ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate
PubChem CID139799639
Molecular FormulaC28H38N2O7S
Molecular Weight546.69 g/mol
Exact Mass546.24
IUPAC Nameethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)CCCNS(=O)(=O)CC1CC(C)(C)Oc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C28H38N2O7S/c1-4-35-27(32)18-29-17-23(31)11-8-14-30-38(33,34)20-22-16-28(2,3)37-26-13-12-24(15-25(22)26)36-19-21-9-6-5-7-10-21/h5-7,9-10,12-13,15,22,29-30H,4,8,11,14,16-20H2,1-3H3
InChIKeyBQCSHVNRPLGEKC-UHFFFAOYSA-N
XLogP3.33
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate (CID 139799639) is ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate is CCOC(=O)CNCC(=O)CCCNS(=O)(=O)CC1CC(C)(C)Oc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate?
The InChIKey is BQCSHVNRPLGEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O7S/c1-4-35-27(32)18-29-17-23(31)11-8-14-30-38(33,34)20-22-16-28(2,3)37-26-13-12-24(15-25(22)26)36-19-21-9-6-5-7-10-21/h5-7,9-10,12-13,15,22,29-30H,4,8,11,14,16-20H2,1-3H3.
What are the key properties of ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate?
ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate has a molecular weight of 546.69 g/mol, XLogP of 3.33, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate is sourced from PubChem (CID 139799639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).