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

C35H30FN3O8 — CID 135314691

IUPAC(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid
SMILESC/C(=C\CCNC(=O)Oc1ccc2cc(F)ccc2c1-c1c(OC(=O)NCC/C=C(\C)C(=O)O)ccc2cc(C#N)ccc12)C(=O)O
InChIInChI=1S/C35H30FN3O8/c1-20(32(40)41)5-3-15-38-34(44)46-28-13-8-23-17-22(19-37)7-11-26(23)30(28)31-27-12-10-25(36)18-24(27)9-14-29(31)47-35(45)39-16-4-6-21(2)33(42)43/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,38,44)(H,39,45)(H,40,41)(H,42,43)/b20-5+,21-6+
InChIKeyPCQAQUWAOBVXMB-FKGLALOMSA-N
MW639.64 g/mol
LogP6.69
Rot. Bonds11

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

(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid (PubChem CID 135314691) has the molecular formula C35H30FN3O8 and a molecular weight of 639.64 g/mol. Its IUPAC name is (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-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]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid
PubChem CID135314691
Molecular FormulaC35H30FN3O8
Molecular Weight639.64 g/mol
Exact Mass639.20
IUPAC Name(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid
SMILESC/C(=C\CCNC(=O)Oc1ccc2cc(F)ccc2c1-c1c(OC(=O)NCC/C=C(\C)C(=O)O)ccc2cc(C#N)ccc12)C(=O)O
InChIInChI=1S/C35H30FN3O8/c1-20(32(40)41)5-3-15-38-34(44)46-28-13-8-23-17-22(19-37)7-11-26(23)30(28)31-27-12-10-25(36)18-24(27)9-14-29(31)47-35(45)39-16-4-6-21(2)33(42)43/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,38,44)(H,39,45)(H,40,41)(H,42,43)/b20-5+,21-6+
InChIKeyPCQAQUWAOBVXMB-FKGLALOMSA-N
XLogP6.69
TPSA175.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.64
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-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]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid (CID 135314691) is (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-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]-6-cyanonaphthalen-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]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid is C/C(=C\CCNC(=O)Oc1ccc2cc(F)ccc2c1-c1c(OC(=O)NCC/C=C(\C)C(=O)O)ccc2cc(C#N)ccc12)C(=O)O.
What is the InChIKey of (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid?
The InChIKey is PCQAQUWAOBVXMB-FKGLALOMSA-N. The full InChI is InChI=1S/C35H30FN3O8/c1-20(32(40)41)5-3-15-38-34(44)46-28-13-8-23-17-22(19-37)7-11-26(23)30(28)31-27-12-10-25(36)18-24(27)9-14-29(31)47-35(45)39-16-4-6-21(2)33(42)43/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,38,44)(H,39,45)(H,40,41)(H,42,43)/b20-5+,21-6+.
What are the key properties of (E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid?
(E)-5-[[1-[2-[[(E)-4-carboxypent-3-enyl]carbamoyloxy]-6-fluoronaphthalen-1-yl]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid has a molecular weight of 639.64 g/mol, XLogP of 6.69, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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]-6-cyanonaphthalen-2-yl]oxycarbonylamino]-2-methylpent-2-enoic acid is sourced from PubChem (CID 135314691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).