ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

C25H34N4O6S — CID 123228119

IUPACethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)C=CCCC(NSc1ccoc1)C(=O)Nc1cccn(CC(=O)NCCC(C)C)c1=O
InChIInChI=1S/C25H34N4O6S/c1-4-35-23(31)10-6-5-8-20(28-36-19-12-15-34-17-19)24(32)27-21-9-7-14-29(25(21)33)16-22(30)26-13-11-18(2)3/h6-7,9-10,12,14-15,17-18,20,28H,4-5,8,11,13,16H2,1-3H3,(H,26,30)(H,27,32)
InChIKeyMRFCZMZYQVBLCQ-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.11
Rot. Bonds15

About ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (PubChem CID 123228119) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
PubChem CID123228119
Molecular FormulaC25H34N4O6S
Molecular Weight518.64 g/mol
Exact Mass518.22
IUPAC Nameethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)C=CCCC(NSc1ccoc1)C(=O)Nc1cccn(CC(=O)NCCC(C)C)c1=O
InChIInChI=1S/C25H34N4O6S/c1-4-35-23(31)10-6-5-8-20(28-36-19-12-15-34-17-19)24(32)27-21-9-7-14-29(25(21)33)16-22(30)26-13-11-18(2)3/h6-7,9-10,12,14-15,17-18,20,28H,4-5,8,11,13,16H2,1-3H3,(H,26,30)(H,27,32)
InChIKeyMRFCZMZYQVBLCQ-UHFFFAOYSA-N
XLogP3.11
TPSA131.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (CID 123228119) is ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is CCOC(=O)C=CCCC(NSc1ccoc1)C(=O)Nc1cccn(CC(=O)NCCC(C)C)c1=O.
What is the InChIKey of ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The InChIKey is MRFCZMZYQVBLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-4-35-23(31)10-6-5-8-20(28-36-19-12-15-34-17-19)24(32)27-21-9-7-14-29(25(21)33)16-22(30)26-13-11-18(2)3/h6-7,9-10,12,14-15,17-18,20,28H,4-5,8,11,13,16H2,1-3H3,(H,26,30)(H,27,32).
What are the key properties of ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate has a molecular weight of 518.64 g/mol, XLogP of 3.11, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 123228119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).