ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate

C31H28FN5O5 — CID 58744958

IUPACethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2
InChIInChI=1S/C31H28FN5O5/c1-2-41-25(38)10-12-35-31(40)22-17-37-27-20-7-4-3-6-19(20)8-9-24(27)42-30-26(23(32)16-21(28(30)37)29(22)39)34-11-5-14-36-15-13-33-18-36/h3-4,6-9,13,15-18,34H,2,5,10-12,14H2,1H3,(H,35,40)
InChIKeyWORWBEACRQNDJV-UHFFFAOYSA-N
MW569.59 g/mol
LogP4.77
Rot. Bonds10

About ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate

ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate (PubChem CID 58744958) has the molecular formula C31H28FN5O5 and a molecular weight of 569.59 g/mol. Its IUPAC name is ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate
PubChem CID58744958
Molecular FormulaC31H28FN5O5
Molecular Weight569.59 g/mol
Exact Mass569.21
IUPAC Nameethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2
InChIInChI=1S/C31H28FN5O5/c1-2-41-25(38)10-12-35-31(40)22-17-37-27-20-7-4-3-6-19(20)8-9-24(27)42-30-26(23(32)16-21(28(30)37)29(22)39)34-11-5-14-36-15-13-33-18-36/h3-4,6-9,13,15-18,34H,2,5,10-12,14H2,1H3,(H,35,40)
InChIKeyWORWBEACRQNDJV-UHFFFAOYSA-N
XLogP4.77
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate (CID 58744958) is ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2.
What is the InChIKey of ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate?
The InChIKey is WORWBEACRQNDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O5/c1-2-41-25(38)10-12-35-31(40)22-17-37-27-20-7-4-3-6-19(20)8-9-24(27)42-30-26(23(32)16-21(28(30)37)29(22)39)34-11-5-14-36-15-13-33-18-36/h3-4,6-9,13,15-18,34H,2,5,10-12,14H2,1H3,(H,35,40).
What are the key properties of ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate?
ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate has a molecular weight of 569.59 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[15-fluoro-14-(3-imidazol-1-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carbonyl]amino]propanoate is sourced from PubChem (CID 58744958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).