5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid

C32H27FN2O8 — CID 175733689

IUPAC5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid
SMILESO=C(O)C=CCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCC=CC(=O)O)ccc2cc(F)ccc12
InChIInChI=1S/C32H27FN2O8/c33-22-13-14-24-21(19-22)12-16-26(43-32(41)35-18-6-4-10-28(38)39)30(24)29-23-8-2-1-7-20(23)11-15-25(29)42-31(40)34-17-5-3-9-27(36)37/h1-4,7-16,19H,5-6,17-18H2,(H,34,40)(H,35,41)(H,36,37)(H,38,39)
InChIKeyFXPYQGRRLPXYKL-UHFFFAOYSA-N
MW586.57 g/mol
LogP6.04
Rot. Bonds11

About 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid

5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid (PubChem CID 175733689) has the molecular formula C32H27FN2O8 and a molecular weight of 586.57 g/mol. Its IUPAC name is 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid.

Molecular Properties

Compound Name5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid
PubChem CID175733689
Molecular FormulaC32H27FN2O8
Molecular Weight586.57 g/mol
Exact Mass586.18
IUPAC Name5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid
SMILESO=C(O)C=CCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCC=CC(=O)O)ccc2cc(F)ccc12
InChIInChI=1S/C32H27FN2O8/c33-22-13-14-24-21(19-22)12-16-26(43-32(41)35-18-6-4-10-28(38)39)30(24)29-23-8-2-1-7-20(23)11-15-25(29)42-31(40)34-17-5-3-9-27(36)37/h1-4,7-16,19H,5-6,17-18H2,(H,34,40)(H,35,41)(H,36,37)(H,38,39)
InChIKeyFXPYQGRRLPXYKL-UHFFFAOYSA-N
XLogP6.04
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid?
The IUPAC name of 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid (CID 175733689) is 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid.
What is the SMILES notation for 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid?
The canonical SMILES for 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid is O=C(O)C=CCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCCC=CC(=O)O)ccc2cc(F)ccc12.
What is the InChIKey of 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid?
The InChIKey is FXPYQGRRLPXYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O8/c33-22-13-14-24-21(19-22)12-16-26(43-32(41)35-18-6-4-10-28(38)39)30(24)29-23-8-2-1-7-20(23)11-15-25(29)42-31(40)34-17-5-3-9-27(36)37/h1-4,7-16,19H,5-6,17-18H2,(H,34,40)(H,35,41)(H,36,37)(H,38,39).
What are the key properties of 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid?
5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid has a molecular weight of 586.57 g/mol, XLogP of 6.04, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(4-carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid is sourced from PubChem (CID 175733689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).