(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid

C34H31FN2O8 — CID 135314643

IUPAC(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid
SMILESC/C(=C\CCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCC/C=C(\C)C(=O)O)ccc2cc(F)ccc12)C(=O)O
InChIInChI=1S/C34H31FN2O8/c1-20(31(38)39)7-5-17-36-33(42)44-27-15-11-22-9-3-4-10-25(22)29(27)30-26-14-13-24(35)19-23(26)12-16-28(30)45-34(43)37-18-6-8-21(2)32(40)41/h3-4,7-16,19H,5-6,17-18H2,1-2H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b20-7+,21-8+
InChIKeyCBUMCXNEKOEFTE-BPYXDGQXSA-N
MW614.63 g/mol
LogP6.82
Rot. Bonds11

About (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid

(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid (PubChem CID 135314643) has the molecular formula C34H31FN2O8 and a molecular weight of 614.63 g/mol. Its IUPAC name is (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid
PubChem CID135314643
Molecular FormulaC34H31FN2O8
Molecular Weight614.63 g/mol
Exact Mass614.21
IUPAC Name(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid
SMILESC/C(=C\CCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCC/C=C(\C)C(=O)O)ccc2cc(F)ccc12)C(=O)O
InChIInChI=1S/C34H31FN2O8/c1-20(31(38)39)7-5-17-36-33(42)44-27-15-11-22-9-3-4-10-25(22)29(27)30-26-14-13-24(35)19-23(26)12-16-28(30)45-34(43)37-18-6-8-21(2)32(40)41/h3-4,7-16,19H,5-6,17-18H2,1-2H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b20-7+,21-8+
InChIKeyCBUMCXNEKOEFTE-BPYXDGQXSA-N
XLogP6.82
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.82
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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Related Compounds

Butyl-carbamic acid 2''-hydroxy-[1,1'']binaphthalenyl-2-yl ester
CID 10317928
Butyric acid 2''-butylcarbamoyloxy-[1,1'']binaphthalenyl-2-yl ester
CID 10366759
Butyl-carbamic acid 2''-butylcarbamoyloxy-[1,1'']binaphthalenyl-2-yl ester
CID 44361062
2-[[1-[6-Fluoro-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 132229861
2-[[6-Cyano-1-[6-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 132229895
(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid
CID 135314691
(8-fluoro-6-hydroxy-7-methylnaphthalen-2-yl) N-propan-2-ylcarbamate
CID 156527389
[6-cyano-1-[2-(ethylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl] N-ethylcarbamate
CID 173735911
[1-[2-(ethylcarbamoyloxy)-6-fluoronaphthalen-1-yl]-6-fluoronaphthalen-2-yl] N-ethylcarbamate
CID 173735918
[1-[2-(ethylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl] N-ethylcarbamate
CID 173735920
2-[[1-[6-Fluoro-2-(2-prop-2-enoyloxyethylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]ethyl prop-2-enoate
CID 175720390
5-[[1-[2-(4-Carboxybut-3-enylcarbamoyloxy)-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]pent-2-enoic acid
CID 175733689

Frequently Asked Questions

What is the IUPAC name of (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid (CID 135314643) is (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid is C/C(=C\CCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)NCC/C=C(\C)C(=O)O)ccc2cc(F)ccc12)C(=O)O.
What is the InChIKey of (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid?
The InChIKey is CBUMCXNEKOEFTE-BPYXDGQXSA-N. The full InChI is InChI=1S/C34H31FN2O8/c1-20(31(38)39)7-5-17-36-33(42)44-27-15-11-22-9-3-4-10-25(22)29(27)30-26-14-13-24(35)19-23(26)12-16-28(30)45-34(43)37-18-6-8-21(2)32(40)41/h3-4,7-16,19H,5-6,17-18H2,1-2H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b20-7+,21-8+.
What are the key properties of (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid?
(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid has a molecular weight of 614.63 g/mol, XLogP of 6.82, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]naphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid is sourced from PubChem (CID 135314643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).